NP-MRD: Showing NP-Card for {[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane (NP0323981)

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Record Information

Version

1.0

Created at

2022-09-12 03:45:40 UTC

Updated at

2022-09-12 03:45:40 UTC

NP-MRD ID

NP0323981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane

Description

{[3-(Chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methoxy}trimethylsilane belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). {[3-(Chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methoxy}trimethylsilane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241513482D          

 19 20  0  0  0  0            999 V2000
   -2.3662   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.9441    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654   -0.4047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Si](C)(C)OCC1=CC=C2OCC(=CCl)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClO2Si/c1-19(2,3)18-11-12-5-7-15-14(8-12)6-4-13(9-16)10-17-15/h4-9H,10-11H2,1-3H3

> <INCHI_KEY>
CGZGBAAUOBCBKG-UHFFFAOYSA-N

> <FORMULA>
C15H19ClO2Si

> <MOLECULAR_WEIGHT>
294.85

> <EXACT_MASS>
294.0842841

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.698213142286242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methoxy}trimethylsilane

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.2877

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9155047820536217

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
78.0649

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-(chloromethylidene)-2H-1-benzoxepin-7-yl]methoxy}trimethylsilane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.417  -4.399   0.000  0.00  0.00           C+0
HETATM    2 Si   UNK     0      -3.083  -3.629   0.000  0.00  0.00          Si+0
HETATM    3  C   UNK     0      -2.313  -4.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.853  -2.295   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.750  -2.859   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.416  -3.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.789  -0.359   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.291  -0.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.499  -2.089   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       9.269  -0.755   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.789  -3.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18    7                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉ClO₂Si

Average Mass

294.8500 Da

Monoisotopic Mass

294.08428 Da

IUPAC Name

{[3-(chloromethylidene)-2,3-dihydro-1-benzoxepin-7-yl]methoxy}trimethylsilane

Traditional Name

{[3-(chloromethylidene)-2H-1-benzoxepin-7-yl]methoxy}trimethylsilane

CAS Registry Number

Not Available

SMILES

C[Si](C)(C)OCC1=CC=C2OCC(=CCl)C=CC2=C1

InChI Identifier

InChI=1S/C15H19ClO2Si/c1-19(2,3)18-11-12-5-7-15-14(8-12)6-4-13(9-16)10-17-15/h4-9H,10-11H2,1-3H3

InChI Key

CGZGBAAUOBCBKG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

Benzoxepine
Alkyl aryl ether
Benzenoid
Trialkylheterosilane
Silyl ether
Organoheterosilane
Ether
Vinyl chloride
Vinyl halide
Oxacycle
Haloalkene
Chloroalkene
Organic metalloid salt
Organosilicon compound
Hydrocarbon derivative
Organohalogen compound
Organic salt
Organochloride
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.49	ALOGPS
logP	4.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.06 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane (NP0323981)

MOL for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

3D MOL for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

3D SDF for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

3D-SDF for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

PDB for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

3D PDB for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

SMILES for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

INCHI for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

Structure for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)

3D Structure for NP0323981 ({[3-(chloromethylidene)-2h-1-benzoxepin-7-yl]methoxy}trimethylsilane)