3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85405
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: N(c1ccc(cc1)Cl)C(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)/C=C/C(=O)O
• InChI: InChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
• InChIKey: FBTQVXSNFILAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(4-chloroanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 306935-74-0
• MDL Number: MFCD00185899
• PubChem SID: 162072521
• PubChem CID: 698290

CALCULATED PROPERTIES

• Acid pKa: 2.9654796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49651057
• LogD (pH = 7.4): -1.4811177
• Log P: 1.9974322
• Molar Refractivity: 57.6891 cm^3
• Polarizability: 21.107666 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true