2-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}benzoic acid

• ChemBase ID: 201119
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(c(C(=O)O)cccc1)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-22(2)16-23(13-15-28-22,17-8-4-3-5-9-17)12-14-24-20(25)18-10-6-7-11-19(18)21(26)27/h3-11H,12-16H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: PHPOXQVYWMJUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}benzoic acid

Database IDs

• PubChem SID: 164257029
• PubChem CID: 3145036

CALCULATED PROPERTIES

• Acid pKa: 3.664076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7910086
• LogD (pH = 7.4): 0.30494547
• Log P: 3.6245496
• Molar Refractivity: 108.8879 cm^3
• Polarizability: 41.616276 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds