4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

• ChemBase ID: 182686
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: C12=C(N(C(=O)CC1c1cc(c(cc1)OC)OC)C)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)N(C2=C1C(=O)CC(C2)(C)C)C
• InChI: InChI=1S/C20H25NO4/c1-20(2)10-14-19(15(22)11-20)13(9-18(23)21(14)3)12-6-7-16(24-4)17(8-12)25-5/h6-8,13H,9-11H2,1-5H3
• InChIKey: UGGDNUMIKUSFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

Database IDs

• PubChem SID: 164238596
• PubChem CID: 3625362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9449437
• LogD (pH = 7.4): 1.9449437
• Log P: 1.9449437
• Molar Refractivity: 96.5595 cm^3
• Polarizability: 37.048172 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds