ethyl 2-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-carboxylate

• ChemBase ID: 191012
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(oc2c1cc(OCC(=O)c1ccc(cc1)OC)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCC(=O)c1ccc(cc1)OC)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C27H24O7/c1-4-32-27(29)25-22-15-21(33-16-23(28)17-5-9-19(30-2)10-6-17)13-14-24(22)34-26(25)18-7-11-20(31-3)12-8-18/h5-15H,4,16H2,1-3H3
• InChIKey: KLKXIEJSOVIJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246922
• PubChem CID: 1535421

CALCULATED PROPERTIES

• Acid pKa: 16.870306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8190894
• LogD (pH = 7.4): 4.8190894
• Log P: 4.8190894
• Molar Refractivity: 125.978 cm^3
• Polarizability: 50.971306 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds