ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

• ChemBase ID: 226118
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H23NO7/c1-4-30-18(24)11-14(12-9-16(28-2)21(26)17(10-12)29-3)19-20(25)13-7-5-6-8-15(13)23-22(19)27/h5-10,14,26H,4,11H2,1-3H3,(H2,23,25,27)
• InChIKey: UTMJXENGXIPGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

Database IDs

• PubChem SID: 164282028
• PubChem CID: 71692094

CALCULATED PROPERTIES

• Acid pKa: 6.9053774
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.095931
• LogD (pH = 7.4): 1.495611
• Log P: 2.1126587
• Molar Refractivity: 111.4646 cm^3
• Polarizability: 42.020973 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds