ethyl 3-(1-benzofuran-2-yl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 203640
• Molecular Formular: C20H14O7
• Molecular Mass: 366.32096
• Monoisotopic Mass: 366.07395279
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)C(=O)OCC)c1oc2c(c1)cccc2
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C20H14O7/c1-2-25-20(24)19-17(14-7-10-5-3-4-6-13(10)26-14)18(23)16-12(22)8-11(21)9-15(16)27-19/h3-9,21-22H,2H2,1H3
• InChIKey: WXUCXEGPJOTFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-benzofuran-2-yl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(1-benzofuran-2-yl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164259550
• PubChem CID: 6111635

CALCULATED PROPERTIES

• Acid pKa: 6.5228553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7841537
• LogD (pH = 7.4): 2.9092646
• Log P: 3.823224
• Molar Refractivity: 95.2436 cm^3
• Polarizability: 37.174263 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds