3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide

C17H13ClN2O2 — CID 3289617

IUPAC3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
SMILESCOc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C17H13ClN2O2/c1-22-16-8-7-14(18)10-12(16)9-13(11-19)17(21)20-15-5-3-2-4-6-15/h2-10H,1H3,(H,20,21)
InChIKeyKILOGCJDVGHXJX-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.89
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide

3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide (PubChem CID 3289617) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
PubChem CID3289617
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
SMILESCOc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C17H13ClN2O2/c1-22-16-8-7-14(18)10-12(16)9-13(11-19)17(21)20-15-5-3-2-4-6-15/h2-10H,1H3,(H,20,21)
InChIKeyKILOGCJDVGHXJX-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

(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 124646631
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(E)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126389241
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide (CID 3289617) is 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide is COc1ccc(Cl)cc1C=C(C#N)C(=O)Nc1ccccc1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide?
The InChIKey is KILOGCJDVGHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-16-8-7-14(18)10-12(16)9-13(11-19)17(21)20-15-5-3-2-4-6-15/h2-10H,1H3,(H,20,21).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide?
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-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-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 3289617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).