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

• ChemBase ID: 191397
• Molecular Formular: C27H30ClNO2
• Molecular Mass: 435.9856
• Monoisotopic Mass: 435.19650689
• SMILES: N(C(=O)C)(CCC(c1ccc(OC(C)C)cc1)c1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCN(C(=O)C)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H30ClNO2/c1-20(2)31-26-15-11-24(12-16-26)27(23-7-5-4-6-8-23)17-18-29(21(3)30)19-22-9-13-25(28)14-10-22/h4-16,20,27H,17-19H2,1-3H3
• InChIKey: HCCNFPHERPCTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247307
• PubChem CID: 3664526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.239819
• LogD (pH = 7.4): 6.2398195
• Log P: 6.2398195
• Molar Refractivity: 127.9195 cm^3
• Polarizability: 49.846577 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds