1-{4-phenyl-3-[4-(propan-2-yloxy)phenyl]butyl}pyrrolidine-2,5-dione

• ChemBase ID: 192106
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1(C(=O)CCC1=O)CCC(c1ccc(OC(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(Cc1ccccc1)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C23H27NO3/c1-17(2)27-21-10-8-19(9-11-21)20(16-18-6-4-3-5-7-18)14-15-24-22(25)12-13-23(24)26/h3-11,17,20H,12-16H2,1-2H3
• InChIKey: QCTPMNYOYAFXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-phenyl-3-[4-(propan-2-yloxy)phenyl]butyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[3-(4-isopropoxyphenyl)-4-phenylbutyl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164248016
• PubChem CID: 3735608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.169011
• LogD (pH = 7.4): 4.169011
• Log P: 4.169011
• Molar Refractivity: 106.0219 cm^3
• Polarizability: 41.33252 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds