3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile

C16H12ClNO — CID 54029927

IUPAC3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc(C(C#N)=C(Cl)c2ccccc2)cc1
InChIInChI=1S/C16H12ClNO/c1-19-14-9-7-12(8-10-14)15(11-18)16(17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyLEVYHMIHEDXPPW-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.33
Rot. Bonds3

About 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile

3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile (PubChem CID 54029927) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
PubChem CID54029927
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc(C(C#N)=C(Cl)c2ccccc2)cc1
InChIInChI=1S/C16H12ClNO/c1-19-14-9-7-12(8-10-14)15(11-18)16(17)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyLEVYHMIHEDXPPW-UHFFFAOYSA-N
XLogP4.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
3-chloro-3-(3-methoxy-4-methylphenyl)-2-phenylprop-2-enenitrile
CID 76922528
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
1-[(Z)-1-chloro-1-phenylprop-1-en-2-yl]-4-methoxybenzene
CID 15417407
3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile
CID 173303411
(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525305
bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene
CID 160613104
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
CID 81323269
anisole;cyanic acid
CID 174663500
(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile (CID 54029927) is 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile is COc1ccc(C(C#N)=C(Cl)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile?
The InChIKey is LEVYHMIHEDXPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-19-14-9-7-12(8-10-14)15(11-18)16(17)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile?
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile has a molecular weight of 269.73 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 54029927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).