1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 200038
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)CCC1=O)CCC1(c2c(OC)cccc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C20H27NO4/c1-19(2)14-20(11-13-25-19,15-6-4-5-7-16(15)24-3)10-12-21-17(22)8-9-18(21)23/h4-7H,8-14H2,1-3H3
• InChIKey: OOHUFZDEXYJZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164255948
• PubChem CID: 3145032

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9919378
• LogD (pH = 7.4): 1.9919378
• Log P: 1.9919378
• Molar Refractivity: 95.2399 cm^3
• Polarizability: 37.30707 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