3-ethyl 6-methyl 4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate

• ChemBase ID: 191072
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(C(=O)OC)cc2)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Nc1c(cnc2c1cc(cc2)C(=O)OC)C(=O)OCC
• InChI: InChI=1S/C24H24N2O6/c1-4-12-32-23(28)15-6-9-17(10-7-15)26-21-18-13-16(22(27)30-3)8-11-20(18)25-14-19(21)24(29)31-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26)
• InChIKey: VRLHSTSJHJOQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 6-methyl 4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate
• IUPAC Traditional name: 3-ethyl 6-methyl 4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3,6-dicarboxylate

Database IDs

• PubChem SID: 164246982
• PubChem CID: 1566641

CALCULATED PROPERTIES

• Acid pKa: 14.868187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9516063
• LogD (pH = 7.4): 6.1148047
• Log P: 6.1173954
• Molar Refractivity: 118.5626 cm^3
• Polarizability: 46.461914 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds