propan-2-yl 5-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 186924
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: c1(c(oc2c1cc(OCc1oc(C(=O)OC)cc1)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C20H20O7/c1-11(2)25-20(22)18-12(3)26-16-7-5-13(9-15(16)18)24-10-14-6-8-17(27-14)19(21)23-4/h5-9,11H,10H2,1-4H3
• InChIKey: FKXSVZXWDJGBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: isopropyl 5-{[5-(methoxycarbonyl)furan-2-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164242834
• PubChem CID: 1756969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.659317
• LogD (pH = 7.4): 3.659317
• Log P: 3.659317
• Molar Refractivity: 96.611 cm^3
• Polarizability: 38.018085 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds