2-chloro-N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]acetamide

• ChemBase ID: 190952
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNC(=O)CCl)c(OC)cccc1
• Canonical SMILES: ClCC(=O)NCCC(c1ccccc1OC)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H26ClNO3/c1-15(2)26-17-10-8-16(9-11-17)18(12-13-23-21(24)14-22)19-6-4-5-7-20(19)25-3/h4-11,15,18H,12-14H2,1-3H3,(H,23,24)
• InChIKey: FGJZBXXCCKUOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246862
• PubChem CID: 3821343

CALCULATED PROPERTIES

• Acid pKa: 13.083942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.067298
• LogD (pH = 7.4): 4.0672975
• Log P: 4.067298
• Molar Refractivity: 104.8218 cm^3
• Polarizability: 40.869904 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds