(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile

C18H16ClNO2 — CID 961888

IUPAC(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1C
InChIInChI=1S/C18H16ClNO2/c1-12-17(21-2)9-6-14(18(12)22-3)10-15(11-20)13-4-7-16(19)8-5-13/h4-10H,1-3H3/b15-10-
InChIKeyBZSFGUPBMJQKJK-GDNBJRDFSA-N
MW313.78 g/mol
LogP4.73
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile (PubChem CID 961888) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
PubChem CID961888
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1C
InChIInChI=1S/C18H16ClNO2/c1-12-17(21-2)9-6-14(18(12)22-3)10-15(11-20)13-4-7-16(19)8-5-13/h4-10H,1-3H3/b15-10-
InChIKeyBZSFGUPBMJQKJK-GDNBJRDFSA-N
XLogP4.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-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

(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 70281149
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile (CID 961888) is (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1C.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
The InChIKey is BZSFGUPBMJQKJK-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-12-17(21-2)9-6-14(18(12)22-3)10-15(11-20)13-4-7-16(19)8-5-13/h4-10H,1-3H3/b15-10-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile has a molecular weight of 313.78 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 961888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).