4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 208742
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)O)C)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C20H16O5/c1-3-23-16-6-4-5-12-8-18(25-20(12)16)14-10-19(22)24-17-7-11(2)15(21)9-13(14)17/h4-10,21H,3H2,1-2H3
• InChIKey: IJADVOANZWDTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164264652
• PubChem CID: 1785167

CALCULATED PROPERTIES

• Acid pKa: 9.641275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7046442
• LogD (pH = 7.4): 3.702205
• Log P: 3.7046754
• Molar Refractivity: 102.0538 cm^3
• Polarizability: 36.391346 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds