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

• ChemBase ID: 191246
• Molecular Formular: C20H24ClNO2
• Molecular Mass: 345.86306
• Monoisotopic Mass: 345.14955669
• SMILES: C(=O)(NCCC(c1ccc(OC(C)C)cc1)c1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCC(c1ccccc1)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H24ClNO2/c1-15(2)24-18-10-8-17(9-11-18)19(12-13-22-20(23)14-21)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,23)
• InChIKey: QAGQEVJRSNFAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247156
• PubChem CID: 4526452

CALCULATED PROPERTIES

• Acid pKa: 13.211785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2249694
• LogD (pH = 7.4): 4.224969
• Log P: 4.2249694
• Molar Refractivity: 98.3586 cm^3
• Polarizability: 38.352036 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds