3-phenyl-3-[4-(propan-2-yloxy)phenyl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 192716
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)c1ccccc1)N1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C22H27NO2/c1-17(2)25-20-12-10-19(11-13-20)21(18-8-4-3-5-9-18)16-22(24)23-14-6-7-15-23/h3-5,8-13,17,21H,6-7,14-16H2,1-2H3
• InChIKey: IWULHUSXJHRRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-[4-(propan-2-yloxy)phenyl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• PubChem SID: 164248626
• PubChem CID: 2964481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.138304
• LogD (pH = 7.4): 4.1383047
• Log P: 4.1383047
• Molar Refractivity: 101.3974 cm^3
• Polarizability: 39.51139 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds