ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 181295
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(c2c(o1)ccc(c2)CC(=O)c1c(cc(cc1)O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C20H18O6/c1-3-25-20(24)19-11(2)15-8-12(4-7-18(15)26-19)9-16(22)14-6-5-13(21)10-17(14)23/h4-8,10,21,23H,3,9H2,1-2H3
• InChIKey: HYXJPNQYJXGUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164237205
• PubChem CID: 1755798

CALCULATED PROPERTIES

• Acid pKa: 7.8743763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3591156
• LogD (pH = 7.4): 4.2362676
• Log P: 4.3609333
• Molar Refractivity: 95.6782 cm^3
• Polarizability: 37.28533 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