(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

C18H15ClN2O3 — CID 54727975

IUPAC(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESCOc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKeyYUDQXOMZBLEWBH-KAMYIIQDSA-N
MW342.78 g/mol
LogP4.31
Rot. Bonds4

About (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (PubChem CID 54727975) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
PubChem CID54727975
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
SMILESCOc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKeyYUDQXOMZBLEWBH-KAMYIIQDSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide (CID 54727975) is (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1.
What is the InChIKey of (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is YUDQXOMZBLEWBH-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-.
What are the key properties of (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 342.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 54727975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).