3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C18H15ClN2O4 — CID 3460956

IUPAC3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H15ClN2O4/c1-24-16-8-11(15(19)9-17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23)
InChIKeyNQLLFUZQAHZPEH-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.61
Rot. Bonds5

About 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3460956) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID3460956
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C18H15ClN2O4/c1-24-16-8-11(15(19)9-17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23)
InChIKeyNQLLFUZQAHZPEH-UHFFFAOYSA-N
XLogP3.61
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)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

(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204
(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 54784956
(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 3460956) is 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is COc1cc(Cl)c(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC.
What is the InChIKey of 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is NQLLFUZQAHZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-24-16-8-11(15(19)9-17(16)25-2)7-12(10-20)18(23)21-13-3-5-14(22)6-4-13/h3-9,22H,1-2H3,(H,21,23).
What are the key properties of 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 358.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3460956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).