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

• ChemBase ID: 226435
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc(c(c(c1)OC)O)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C21H21NO7/c1-3-29-17(24)10-13(11-8-15(23)20(26)16(9-11)28-2)18-19(25)12-6-4-5-7-14(12)22-21(18)27/h4-9,13,23,26H,3,10H2,1-2H3,(H2,22,25,27)
• InChIKey: LQQKJRKOPAJQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282345
• PubChem CID: 71692377

CALCULATED PROPERTIES

• Acid pKa: 6.8626647
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9483451
• LogD (pH = 7.4): 1.3181918
• Log P: 1.9667647
• Molar Refractivity: 106.9823 cm^3
• Polarizability: 40.119045 Å^3
• Polar Surface Area: 125.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds