1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 191001
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C1CCC(=O)N1CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C19H25NO3/c1-18(2)14-19(11-13-23-18,15-6-4-3-5-7-15)10-12-20-16(21)8-9-17(20)22/h3-7H,8-14H2,1-2H3
• InChIKey: LAMAGWPQBOVVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164246911
• PubChem CID: 3578344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.149609
• LogD (pH = 7.4): 2.149609
• Log P: 2.149609
• Molar Refractivity: 88.7767 cm^3
• Polarizability: 34.78222 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds