2-{[3-(furan-2-yl)-3-phenylpropyl]carbamoyl}benzoic acid

• ChemBase ID: 189405
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H19NO4/c23-20(17-9-4-5-10-18(17)21(24)25)22-13-12-16(19-11-6-14-26-19)15-7-2-1-3-8-15/h1-11,14,16H,12-13H2,(H,22,23)(H,24,25)
• InChIKey: OXOZTHCAZFOPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(furan-2-yl)-3-phenylpropyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(furan-2-yl)-3-phenylpropyl]carbamoyl}benzoic acid

Database IDs

• PubChem SID: 164245315
• PubChem CID: 3730473

CALCULATED PROPERTIES

• Acid pKa: 3.6640759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7324227
• LogD (pH = 7.4): 0.24635974
• Log P: 3.565964
• Molar Refractivity: 98.3694 cm^3
• Polarizability: 37.06341 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds