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

• ChemBase ID: 5202
• Molecular Formular: C17H12Cl2N2O2
• Molecular Mass: 347.19538
• Monoisotopic Mass: 346.02758299
• SMILES: Clc1ccccc1c1c(cc(cc1)NC(=O)/C(=C(/C)\O)/C#N)Cl
• Canonical SMILES: N#C/C(=C(/O)\C)/C(=O)Nc1ccc(c(c1)Cl)c1ccccc1Cl
• InChI: InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
• InChIKey: DDSLONVJHZPSBB-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
• IUPAC Traditional name: (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
• Synonyms: (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

Database IDs

• PubChem SID: 160968632; 99444030
• PubChem CID: 42617949; 54727980

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.872121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.962741
• LogD (pH = 7.4): 2.580082
• Log P: 4.116349
• Molar Refractivity: 93.1649 cm^3
• Polarizability: 35.64738 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.43
• LOG S: -5.12
• Solubility (Water): 2.66e-03 g/l

DETAILS

DrugBank - DB07559

Drug information: experimental