2-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]carbamoyl}benzoic acid

• ChemBase ID: 189042
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)NCCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H21NO5/c26-23(19-8-4-5-9-20(19)24(27)28)25-13-12-18(16-6-2-1-3-7-16)17-10-11-21-22(14-17)30-15-29-21/h1-11,14,18H,12-13,15H2,(H,25,26)(H,27,28)
• InChIKey: XSQQLUSZAUMAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]carbamoyl}benzoic acid

Database IDs

• PubChem SID: 164244952
• PubChem CID: 3726469

CALCULATED PROPERTIES

• Acid pKa: 3.6640759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3733635
• LogD (pH = 7.4): 0.8873004
• Log P: 4.2069044
• Molar Refractivity: 111.6684 cm^3
• Polarizability: 42.664368 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds