ethyl 5-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-1-benzofuran-2-carboxylate

• ChemBase ID: 209120
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(oc2c(c1)cc(CC(=O)c1c(cc(cc1)OC)O)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)CC(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C20H18O6/c1-3-25-20(23)19-10-13-8-12(4-7-18(13)26-19)9-16(21)15-6-5-14(24-2)11-17(15)22/h4-8,10-11,22H,3,9H2,1-2H3
• InChIKey: KPVRJHGOXGKBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265030
• PubChem CID: 1785630

CALCULATED PROPERTIES

• Acid pKa: 10.023862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9933932
• LogD (pH = 7.4): 3.9923825
• Log P: 3.993406
• Molar Refractivity: 95.1193 cm^3
• Polarizability: 37.432632 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds