(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide

C18H13ClN2O2 — CID 56796628

IUPAC(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
SMILESN#CC(C(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H13ClN2O2/c19-14-6-4-5-13(11-14)9-10-17(22)16(12-20)18(23)21-15-7-2-1-3-8-15/h1-11,16H,(H,21,23)/b10-9+
InChIKeyKWNLPVKNVBALGT-MDZDMXLPSA-N
MW324.77 g/mol
LogP3.70
Rot. Bonds5

About (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide

(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide (PubChem CID 56796628) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide.

Molecular Properties

Compound Name(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
PubChem CID56796628
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
SMILESN#CC(C(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H13ClN2O2/c19-14-6-4-5-13(11-14)9-10-17(22)16(12-20)18(23)21-15-7-2-1-3-8-15/h1-11,16H,(H,21,23)/b10-9+
InChIKeyKWNLPVKNVBALGT-MDZDMXLPSA-N
XLogP3.70
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
(Z,2S)-2-cyano-N-methyl-3-oxo-5-(3-propan-2-yloxyphenyl)pent-4-enamide
CID 98510062
2-cyano-3-oxo-5-phenyl-N-propylpent-4-enamide
CID 76888162
3-(3-chlorophenyl)-N-cyanoprop-2-enamide
CID 79195183
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
(E)-3-(3-chlorophenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928421
2-chloro-3-oxo-5-phenylpent-4-enenitrile
CID 176654493

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide?
The IUPAC name of (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide (CID 56796628) is (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide.
What is the SMILES notation for (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide?
The canonical SMILES for (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide is N#CC(C(=O)/C=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide?
The InChIKey is KWNLPVKNVBALGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-14-6-4-5-13(11-14)9-10-17(22)16(12-20)18(23)21-15-7-2-1-3-8-15/h1-11,16H,(H,21,23)/b10-9+.
What are the key properties of (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide?
(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide has a molecular weight of 324.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide is sourced from PubChem (CID 56796628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).