1-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 192804
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(C1OCCC(C1)(CCN1C(=O)CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C20H27NO3/c1-15(2)17-14-20(11-13-24-17,16-6-4-3-5-7-16)10-12-21-18(22)8-9-19(21)23/h3-7,15,17H,8-14H2,1-2H3
• InChIKey: JVBTXUMSCPADEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164248714
• PubChem CID: 2964483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7565277
• LogD (pH = 7.4): 2.7565277
• Log P: 2.7565277
• Molar Refractivity: 93.1341 cm^3
• Polarizability: 36.6232 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds