methyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191186
• Molecular Formular: C20H14O6
• Molecular Mass: 350.32156
• Monoisotopic Mass: 350.07903817
• SMILES: c1(c(oc2c1cc(OC(=O)c1oc3c(c1)cccc3)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H14O6/c1-11-18(20(22)23-2)14-10-13(7-8-16(14)24-11)25-19(21)17-9-12-5-3-4-6-15(12)26-17/h3-10H,1-2H3
• InChIKey: SPRXBFRNBLRGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247096
• PubChem CID: 3419344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0759673
• LogD (pH = 7.4): 4.0759673
• Log P: 4.0759673
• Molar Refractivity: 92.5956 cm^3
• Polarizability: 37.436275 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds