3-chloro-4-[4-(dimethylcarbamoyl)phenyl]benzoic acid

• ChemBase ID: 860656
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(=O)(c1ccc(c2c(cc(C(=O)O)cc2)Cl)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1ccc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C16H14ClNO3/c1-18(2)15(19)11-5-3-10(4-6-11)13-8-7-12(16(20)21)9-14(13)17/h3-9H,1-2H3,(H,20,21)
• InChIKey: UMUFDHPYOOUBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[4-(dimethylcarbamoyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-chloro-4-[4-(dimethylcarbamoyl)phenyl]benzoic acid
• Synonyms: 2-chloro-4'-[(dimethylamino)carbonyl]biphenyl-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9301028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6033931
• LogD (pH = 7.4): -0.017690117
• Log P: 3.1800911
• Molar Refractivity: 82.127 cm^3
• Polarizability: 31.985931 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -3.76
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3