3-(2,2-dimethylpropanamido)-5-(2-fluoro-4-methylphenyl)benzoic acid

• ChemBase ID: 71218
• Molecular Formular: C19H20FNO3
• Molecular Mass: 329.3654032
• Monoisotopic Mass: 329.14272173
• SMILES: c1(cc(cc(c1)NC(=O)C(C)(C)C)C(=O)O)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1cc(cc(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H20FNO3/c1-11-5-6-15(16(20)7-11)12-8-13(17(22)23)10-14(9-12)21-18(24)19(2,3)4/h5-10H,1-4H3,(H,21,24)(H,22,23)
• InChIKey: AVHCJYFSACDEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)-5-(2-fluoro-4-methylphenyl)benzoic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)-5-(2-fluoro-4-methylphenyl)benzoic acid
• Synonyms: 2'-Fluoro-4'-methyl-5-pivalamido-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• PubChem SID: 162103607
• PubChem CID: 71299890

CALCULATED PROPERTIES

• Acid pKa: 3.8300333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2982304
• LogD (pH = 7.4): 1.723092
• Log P: 4.971424
• Molar Refractivity: 92.2734 cm^3
• Polarizability: 35.416702 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