(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide

C17H13ClN2O2 — CID 877231

IUPAC(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11-5-6-14(9-16(11)18)20-17(22)13(10-19)7-12-3-2-4-15(21)8-12/h2-9,21H,1H3,(H,20,22)/b13-7+
InChIKeyCKBOXPCVTGIKFO-NTUHNPAUSA-N
MW312.76 g/mol
LogP3.90
Rot. Bonds3

About (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide

(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 877231) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID877231
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-11-5-6-14(9-16(11)18)20-17(22)13(10-19)7-12-3-2-4-15(21)8-12/h2-9,21H,1H3,(H,20,22)/b13-7+
InChIKeyCKBOXPCVTGIKFO-NTUHNPAUSA-N
XLogP3.90
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 962728
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124549283
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126260606
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261027
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide (CID 877231) is (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)cc1Cl.
What is the InChIKey of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is CKBOXPCVTGIKFO-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11-5-6-14(9-16(11)18)20-17(22)13(10-19)7-12-3-2-4-15(21)8-12/h2-9,21H,1H3,(H,20,22)/b13-7+.
What are the key properties of (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 877231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).