3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 196688
• Molecular Formular: C29H35NO4
• Molecular Mass: 461.5925
• Monoisotopic Mass: 461.25660861
• SMILES: C(c1c(OC)cccc1)(CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H35NO4/c1-20(2)33-24-14-10-22(11-15-24)19-30-29(31)18-27(26-8-6-7-9-28(26)32-5)23-12-16-25(17-13-23)34-21(3)4/h6-17,20-21,27H,18-19H2,1-5H3,(H,30,31)
• InChIKey: DCDFLGWEPABBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-N-[(4-isopropoxyphenyl)methyl]-3-(2-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164252598
• PubChem CID: 4397733

CALCULATED PROPERTIES

• Acid pKa: 15.272891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6913443
• LogD (pH = 7.4): 5.6913447
• Log P: 5.6913447
• Molar Refractivity: 135.6661 cm^3
• Polarizability: 53.016483 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds