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

• ChemBase ID: 186774
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(c(oc2c1cc(OCc1oc(C(=O)OC)cc1)cc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)c(C(=O)OC)c(o2)C
• InChI: InChI=1S/C18H16O7/c1-10-16(18(20)22-3)13-8-11(4-6-14(13)24-10)23-9-12-5-7-15(25-12)17(19)21-2/h4-8H,9H2,1-3H3
• InChIKey: ZADLNIATYOVWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242684
• PubChem CID: 933156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.885934
• LogD (pH = 7.4): 2.885934
• Log P: 2.885934
• Molar Refractivity: 87.4436 cm^3
• Polarizability: 34.352024 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds