2-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23602
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C19H18N2O4/c22-17(15-5-1-2-6-16(15)19(24)25)20-14-9-7-13(8-10-14)18(23)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H,20,22)(H,24,25)
• InChIKey: XFSGVJVEFLOEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-{[4-(1-Pyrrolidinylcarbonyl)anilino]-carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD09436377
• PubChem SID: 160986909
• PubChem CID: 17196299

CALCULATED PROPERTIES

• Acid pKa: 2.9105244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11708944
• LogD (pH = 7.4): -1.05786
• Log P: 2.4265034
• Molar Refractivity: 95.2605 cm^3
• Polarizability: 34.756145 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false