ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 180824
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: C1(=C(NC2=C(C1c1c(cc(cc1)OC)OC)C(=O)CC(C2)(C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CC)NC2=C(C1c1ccc(cc1OC)OC)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C24H31NO5/c1-7-16-22(23(27)30-8-2)20(15-10-9-14(28-5)11-19(15)29-6)21-17(25-16)12-24(3,4)13-18(21)26/h9-11,20,25H,7-8,12-13H2,1-6H3
• InChIKey: QLHDHCFVMKTWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

Database IDs

• PubChem SID: 164236734
• PubChem CID: 3103146

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2777677
• LogD (pH = 7.4): 3.2915473
• Log P: 3.2917259
• Molar Refractivity: 117.5924 cm^3
• Polarizability: 44.863388 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds