4-methoxy-N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]benzamide

• ChemBase ID: 196600
• Molecular Formular: C27H31NO4
• Molecular Mass: 433.53934
• Monoisotopic Mass: 433.22530848
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNC(=O)c2ccc(cc2)OC)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCC(c1ccccc1OC)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H31NO4/c1-19(2)32-23-15-9-20(10-16-23)24(25-7-5-6-8-26(25)31-4)17-18-28-27(29)21-11-13-22(30-3)14-12-21/h5-16,19,24H,17-18H2,1-4H3,(H,28,29)
• InChIKey: QULLAJKVAWUUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]benzamide
• IUPAC Traditional name: N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]-4-methoxybenzamide

Database IDs

• PubChem SID: 164252510
• PubChem CID: 3776840

CALCULATED PROPERTIES

• Acid pKa: 15.077672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2264566
• LogD (pH = 7.4): 5.2264576
• Log P: 5.2264576
• Molar Refractivity: 127.2023 cm^3
• Polarizability: 49.109913 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds