[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate

C24H18ClNO2 — CID 39113841

IUPAC[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C24H18ClNO2/c1-16-3-6-20(13-17(16)2)24(27)28-23-11-4-18(5-12-23)14-21(15-26)19-7-9-22(25)10-8-19/h3-14H,1-2H3/b21-14-
InChIKeyMSPQNCCTIIKJRI-STZFKDTASA-N
MW387.87 g/mol
LogP6.24
Rot. Bonds4

About [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate (PubChem CID 39113841) has the molecular formula C24H18ClNO2 and a molecular weight of 387.87 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
PubChem CID39113841
Molecular FormulaC24H18ClNO2
Molecular Weight387.87 g/mol
Exact Mass387.10
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1C
InChIInChI=1S/C24H18ClNO2/c1-16-3-6-20(13-17(16)2)24(27)28-23-11-4-18(5-12-23)14-21(15-26)19-7-9-22(25)10-8-19/h3-14H,1-2H3/b21-14-
InChIKeyMSPQNCCTIIKJRI-STZFKDTASA-N
XLogP6.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate 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

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate (CID 39113841) is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2)cc1C.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate?
The InChIKey is MSPQNCCTIIKJRI-STZFKDTASA-N. The full InChI is InChI=1S/C24H18ClNO2/c1-16-3-6-20(13-17(16)2)24(27)28-23-11-4-18(5-12-23)14-21(15-26)19-7-9-22(25)10-8-19/h3-14H,1-2H3/b21-14-.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate?
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate has a molecular weight of 387.87 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 39113841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).