3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 182964
• Molecular Formular: C27H31NO2
• Molecular Mass: 401.54054
• Monoisotopic Mass: 401.23547924
• SMILES: c1(c(c(c(cc1)C)C)O)C(CC(=O)NC(CCc1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)CC(c1ccc(c(c1O)C)C)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H31NO2/c1-19-14-17-24(27(30)21(19)3)25(23-12-8-5-9-13-23)18-26(29)28-20(2)15-16-22-10-6-4-7-11-22/h4-14,17,20,25,30H,15-16,18H2,1-3H3,(H,28,29)
• InChIKey: MCNPFDTVKKNCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide
• IUPAC Traditional name: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide

Database IDs

• PubChem SID: 164238874
• PubChem CID: 3796289

CALCULATED PROPERTIES

• Acid pKa: 9.763861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.4906507
• LogD (pH = 7.4): 6.48881
• Log P: 6.490675
• Molar Refractivity: 123.7798 cm^3
• Polarizability: 47.798702 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds