1-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]pyrrolidine-2,5-dione

• ChemBase ID: 192846
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: N1(C(=O)CCC1=O)CCC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C1CCC(=O)N1CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C20H19NO4/c22-19-8-9-20(23)21(19)11-10-16(14-4-2-1-3-5-14)15-6-7-17-18(12-15)25-13-24-17/h1-7,12,16H,8-11,13H2
• InChIKey: GOYXTAMEWPUDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164248756
• PubChem CID: 2922054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.731964
• LogD (pH = 7.4): 2.731964
• Log P: 2.731964
• Molar Refractivity: 91.5572 cm^3
• Polarizability: 35.829865 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds