4-(4-methoxyphenyl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase ID: 180884
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C12=C(NC(=O)CC2c2ccc(cc2)OC)CC(CC1=O)(C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)NC2=C1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C18H21NO3/c1-18(2)9-14-17(15(20)10-18)13(8-16(21)19-14)11-4-6-12(22-3)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,21)
• InChIKey: SLAKKDBPHYOCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-7,7-dimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 4-(4-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

Database IDs

• PubChem SID: 164236794
• PubChem CID: 3525440

CALCULATED PROPERTIES

• Acid pKa: 12.922837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8789389
• LogD (pH = 7.4): 1.8789377
• Log P: 1.8789389
• Molar Refractivity: 85.1996 cm^3
• Polarizability: 32.6822 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds