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

• ChemBase ID: 232162
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: C(=C(\O)/CCl)(\C(=O)NCc1ccc(Cl)cc1)/C#N
• Canonical SMILES: N#C/C(=C(\CCl)/O)/C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c13-5-11(17)10(6-15)12(18)16-7-8-1-3-9(14)4-2-8/h1-4,17H,5,7H2,(H,16,18)/b11-10-
• InChIKey: FHGNBNXLWUEIHN-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-chloro-N-[(4-chlorophenyl)methyl]-2-cyano-3-hydroxybut-2-enamide
• IUPAC Traditional name: (2Z)-4-chloro-N-[(4-chlorophenyl)methyl]-2-cyano-3-hydroxybut-2-enamide
• Synonyms: 4-Chloro-2-cyano-3-hydroxy-but-2-enoic acid 4-chloro-benzylamide

Database IDs

• MDL Number: MFCD04621529
• PubChem SID: 164288072
• PubChem CID: 54716525

CALCULATED PROPERTIES

• Acid pKa: 6.064607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7801317
• LogD (pH = 7.4): 0.71330357
• Log P: 1.879666
• Molar Refractivity: 70.8728 cm^3
• Polarizability: 26.59196 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%