(3E)-4-(4-chlorophenyl)-2-oxo-3-(quinolin-2-yl)but-3-enoic acid

• ChemBase ID: 228400
• Molecular Formular: C19H12ClNO3
• Molecular Mass: 337.75648
• Monoisotopic Mass: 337.05057093
• SMILES: C(=C\c1ccc(Cl)cc1)(/C(=O)C(=O)O)\c1nc2c(cc1)cccc2
• Canonical SMILES: Clc1ccc(cc1)/C=C(/C(=O)C(=O)O)\c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H12ClNO3/c20-14-8-5-12(6-9-14)11-15(18(22)19(23)24)17-10-7-13-3-1-2-4-16(13)21-17/h1-11H,(H,23,24)/b15-11+
• InChIKey: KBKAOLPWNGAQBG-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-chlorophenyl)-2-oxo-3-(quinolin-2-yl)but-3-enoic acid
• IUPAC Traditional name: (3E)-4-(4-chlorophenyl)-2-oxo-3-(quinolin-2-yl)but-3-enoic acid
• Synonyms: 4-(4-Chloro-phenyl)-2-oxo-3-quinolin-2-yl-but-3-enoic acid

Database IDs

• MDL Number: MFCD03657977
• PubChem SID: 164284310
• PubChem CID: 7363980

CALCULATED PROPERTIES

• Acid pKa: 3.279844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8859177
• LogD (pH = 7.4): 1.7820958
• Log P: 4.846155
• Molar Refractivity: 91.2121 cm^3
• Polarizability: 36.243107 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.037

Product Information

• Purity: 95%