ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-1-benzofuran-2-carboxylate

• ChemBase ID: 185155
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(oc2c(c1)cc(CC(=O)c1c(cc(cc1)O)O)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C19H16O6/c1-2-24-19(23)18-9-12-7-11(3-6-17(12)25-18)8-15(21)14-5-4-13(20)10-16(14)22/h3-7,9-10,20,22H,2,8H2,1H3
• InChIKey: BXFHNUKZABARSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164241065
• PubChem CID: 928890

CALCULATED PROPERTIES

• Acid pKa: 7.8743763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8456945
• LogD (pH = 7.4): 3.722846
• Log P: 3.847512
• Molar Refractivity: 90.637 cm^3
• Polarizability: 35.52342 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds