1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

• ChemBase ID: 181758
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)C(CC1=O)c1ccc(cc1)OCCCCCCC(C)C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)C1CC(=O)N(C1=O)C)C
• InChI: InChI=1S/C20H29NO3/c1-15(2)8-6-4-5-7-13-24-17-11-9-16(10-12-17)18-14-19(22)21(3)20(18)23/h9-12,15,18H,4-8,13-14H2,1-3H3
• InChIKey: SLOINWSHWICARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-{4-[(7-methyloctyl)oxy]phenyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164237668
• PubChem CID: 3839813

CALCULATED PROPERTIES

• Acid pKa: 19.403522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1385164
• LogD (pH = 7.4): 4.1385164
• Log P: 4.1385164
• Molar Refractivity: 95.137 cm^3
• Polarizability: 37.333725 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds