ethyl 5-(3,4-dimethoxybenzoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

• ChemBase ID: 196446
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: c1(c(oc2c1cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(=O)c1ccc(c(c1)OC)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C27H24O8/c1-5-33-27(29)24-20-15-19(34-26(28)17-8-12-22(31-3)23(14-17)32-4)11-13-21(20)35-25(24)16-6-9-18(30-2)10-7-16/h6-15H,5H2,1-4H3
• InChIKey: OVIRLRCQAUWDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3,4-dimethoxybenzoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3,4-dimethoxybenzoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164252356
• PubChem CID: 1033130

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2483025
• LogD (pH = 7.4): 5.2483025
• Log P: 5.2483025
• Molar Refractivity: 127.8792 cm^3
• Polarizability: 51.633476 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds