N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C18H15ClN2O3 — CID 962728

IUPACN-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)ccc1O
InChIInChI=1S/C18H15ClN2O3/c1-11-3-5-14(9-15(11)19)21-18(23)13(10-20)7-12-4-6-16(22)17(8-12)24-2/h3-9,22H,1-2H3,(H,21,23)
InChIKeyAQSRGDQVVBFZGV-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.91
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 962728) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID962728
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)ccc1O
InChIInChI=1S/C18H15ClN2O3/c1-11-3-5-14(9-15(11)19)21-18(23)13(10-20)7-12-4-6-16(22)17(8-12)24-2/h3-9,22H,1-2H3,(H,21,23)
InChIKeyAQSRGDQVVBFZGV-UHFFFAOYSA-N
XLogP3.91
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 877231
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624
3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
CID 58699589
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4596393
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276204

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 962728) is N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)ccc1O.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is AQSRGDQVVBFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11-3-5-14(9-15(11)19)21-18(23)13(10-20)7-12-4-6-16(22)17(8-12)24-2/h3-9,22H,1-2H3,(H,21,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 342.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 962728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).