ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191923
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C20H18O8/c1-4-27-20(24)19-16(10-5-6-13(25-2)14(7-10)26-3)18(23)17-12(22)8-11(21)9-15(17)28-19/h5-9,21-22H,4H2,1-3H3
• InChIKey: WFVZVTCGUDTKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247833
• PubChem CID: 5522913

CALCULATED PROPERTIES

• Acid pKa: 6.5589447
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.3926733
• LogD (pH = 7.4): 2.5450797
• Log P: 3.428757
• Molar Refractivity: 99.4514 cm^3
• Polarizability: 37.892258 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds