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

• ChemBase ID: 190785
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(c(oc2c1cc(OC(=O)c1oc3c(c1)cccc3)cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H16O6/c1-3-24-21(23)19-12(2)25-17-9-8-14(11-15(17)19)26-20(22)18-10-13-6-4-5-7-16(13)27-18/h4-11H,3H2,1-2H3
• InChIKey: AKVPISDQSMDGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246695
• PubChem CID: 2891983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4327755
• LogD (pH = 7.4): 4.4327755
• Log P: 4.4327755
• Molar Refractivity: 97.3442 cm^3
• Polarizability: 39.27773 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds