2-{[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]carbamoyl}benzoic acid

• ChemBase ID: 186595
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC(C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCC(C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-24(2)16-18(13-15-29-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(27)28/h3-11,18-19H,12-16H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: KPPXEWKTJDJEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]carbamoyl}benzoic acid

Database IDs

• PubChem SID: 164242505
• PubChem CID: 4681847

CALCULATED PROPERTIES

• Acid pKa: 3.6640778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2225509
• LogD (pH = 7.4): 0.7364867
• Log P: 4.0560904
• Molar Refractivity: 113.5624 cm^3
• Polarizability: 43.45738 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds