3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

C18H15ClN2O — CID 4147668

IUPAC3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN2O/c1-12-7-13(2)9-17(8-12)21-18(22)15(11-20)10-14-3-5-16(19)6-4-14/h3-10H,1-2H3,(H,21,22)
InChIKeyGCOXNPZGFJIZGT-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.50
Rot. Bonds3

About 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (PubChem CID 4147668) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
PubChem CID4147668
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN2O/c1-12-7-13(2)9-17(8-12)21-18(22)15(11-20)10-14-3-5-16(19)6-4-14/h3-10H,1-2H3,(H,21,22)
InChIKeyGCOXNPZGFJIZGT-UHFFFAOYSA-N
XLogP4.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 773438
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (CID 4147668) is 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is Cc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is GCOXNPZGFJIZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-12-7-13(2)9-17(8-12)21-18(22)15(11-20)10-14-3-5-16(19)6-4-14/h3-10H,1-2H3,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 310.78 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 4147668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).