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

• ChemBase ID: 187158
• Molecular Formular: C21H22O7
• Molecular Mass: 386.39518
• Monoisotopic Mass: 386.13655304
• SMILES: c1(c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C)C
• InChI: InChI=1S/C21H22O7/c1-11(2)26-21(23)19-13(4)28-17-7-6-15(9-16(17)19)25-10-14-8-18(20(22)24-5)27-12(14)3/h6-9,11H,10H2,1-5H3
• InChIKey: ZMADVJFOYAPZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243068
• PubChem CID: 988703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9388773
• LogD (pH = 7.4): 3.9388773
• Log P: 3.9388773
• Molar Refractivity: 101.8832 cm^3
• Polarizability: 39.77817 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds