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

• ChemBase ID: 187468
• Molecular Formular: C25H22O7
• Molecular Mass: 434.43798
• Monoisotopic Mass: 434.13655304
• SMILES: c1(c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(OCc1cc(oc1C)C(=O)OC)cc2)c1ccccc1
• InChI: InChI=1S/C25H22O7/c1-4-29-25(27)22-19-13-18(30-14-17-12-21(24(26)28-3)31-15(17)2)10-11-20(19)32-23(22)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3
• InChIKey: TVVNFEGWWNFOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243378
• PubChem CID: 3822446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8899674
• LogD (pH = 7.4): 4.8899674
• Log P: 4.8899674
• Molar Refractivity: 117.3284 cm^3
• Polarizability: 47.095314 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds