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

• ChemBase ID: 187375
• Molecular Formular: C21H22O8
• Molecular Mass: 402.39458
• Monoisotopic Mass: 402.13146766
• SMILES: c1(c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2
• InChI: InChI=1S/C21H22O8/c1-12-14(9-18(28-12)20(22)25-4)11-27-15-5-6-17-16(10-15)19(13(2)29-17)21(23)26-8-7-24-3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: RWGBHQGHZATKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243285
• PubChem CID: 648323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1185188
• LogD (pH = 7.4): 3.1185188
• Log P: 3.1185188
• Molar Refractivity: 103.7593 cm^3
• Polarizability: 40.501072 Å^3
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds