ethyl 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase ID: 184334
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C20H14O6/c1-2-24-20(23)18-8-12-7-11(3-6-16(12)26-18)15-10-25-17-9-13(21)4-5-14(17)19(15)22/h3-10,21H,2H2,1H3
• InChIKey: MVCYRPPLVJBUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-(7-hydroxy-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164240244
• PubChem CID: 5577090

CALCULATED PROPERTIES

• Acid pKa: 6.477958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4302866
• LogD (pH = 7.4): 2.5268037
• Log P: 3.4734125
• Molar Refractivity: 93.2136 cm^3
• Polarizability: 36.528248 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds