2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(4-methoxyphenyl)-4-methylpentyl]acetamide

• ChemBase ID: 197186
• Molecular Formular: C28H38ClNO3
• Molecular Mass: 472.05922
• Monoisotopic Mass: 471.25402176
• SMILES: C1(CC(=O)NCCC(c2ccc(cc2)OC)C(C)C)(c2ccc(cc2)Cl)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNC(=O)CC1(CCOC(C1)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H38ClNO3/c1-20(2)25(21-6-12-24(32-5)13-7-21)14-16-30-26(31)18-28(15-17-33-27(3,4)19-28)22-8-10-23(29)11-9-22/h6-13,20,25H,14-19H2,1-5H3,(H,30,31)
• InChIKey: YJBBJEJNSXJJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(4-methoxyphenyl)-4-methylpentyl]acetamide
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(4-methoxyphenyl)-4-methylpentyl]acetamide

Database IDs

• PubChem SID: 164253096
• PubChem CID: 4586126

CALCULATED PROPERTIES

• Acid pKa: 15.340065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8566775
• LogD (pH = 7.4): 5.856681
• Log P: 5.856681
• Molar Refractivity: 135.2503 cm^3
• Polarizability: 53.093853 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds