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

• ChemBase ID: 191723
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18O7/c1-4-26-20(23)19-17(11-5-8-14(24-2)16(9-11)25-3)18(22)13-7-6-12(21)10-15(13)27-19/h5-10,21H,4H2,1-3H3
• InChIKey: VUTWEDFJWKGVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247633
• PubChem CID: 5386331

CALCULATED PROPERTIES

• Acid pKa: 6.4291215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0343444
• LogD (pH = 7.4): 2.0948796
• Log P: 3.0823224
• Molar Refractivity: 97.4705 cm^3
• Polarizability: 37.244682 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds