2-[(2Z)-2-chloro-3-(3,4-difluorophenyl)prop-2-enamido]benzoic acid

• ChemBase ID: 71186
• Molecular Formular: C16H10ClF2NO3
• Molecular Mass: 337.7053064
• Monoisotopic Mass: 337.03172731
• SMILES: C(=O)(c1c(cccc1)NC(=O)/C(=C/c1cc(c(cc1)F)F)/Cl)O
• Canonical SMILES: O=C(/C(=C/c1ccc(c(c1)F)F)/Cl)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C16H10ClF2NO3/c17-11(7-9-5-6-12(18)13(19)8-9)15(21)20-14-4-2-1-3-10(14)16(22)23/h1-8H,(H,20,21)(H,22,23)/b11-7-
• InChIKey: OAZNEFKJYXEBEO-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-chloro-3-(3,4-difluorophenyl)prop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2Z)-2-chloro-3-(3,4-difluorophenyl)prop-2-enamido]benzoic acid
• Synonyms: 2-[2-Chloro-3-(3,4-difluoro-phenyl)-acryloylamino]-benzoic acid

Database IDs

• PubChem SID: 162103758
• PubChem CID: 71299906

CALCULATED PROPERTIES

• Acid pKa: 3.549125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6079273
• LogD (pH = 7.4): 1.192202
• Log P: 4.552327
• Molar Refractivity: 83.8175 cm^3
• Polarizability: 30.148836 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false