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

• ChemBase ID: 191741
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: N1(C(=O)CCC1=O)CCC(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C22H25NO3/c1-16(2)26-19-10-8-18(9-11-19)20(17-6-4-3-5-7-17)14-15-23-21(24)12-13-22(23)25/h3-11,16,20H,12-15H2,1-2H3
• InChIKey: JJAAFZJMHSBTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247651
• PubChem CID: 2945166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7244422
• LogD (pH = 7.4): 3.7244422
• Log P: 3.7244422
• Molar Refractivity: 101.4209 cm^3
• Polarizability: 39.56428 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds