3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C17H13ClN2O2 — CID 3254379

IUPAC3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/h2-10H,1H3,(H,20,21)
InChIKeyNQRUMLJYFGGMIF-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3254379) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID3254379
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/h2-10H,1H3,(H,20,21)
InChIKeyNQRUMLJYFGGMIF-UHFFFAOYSA-N
XLogP3.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821244
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 3254379) is 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is NQRUMLJYFGGMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/h2-10H,1H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3254379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).