ethyl 7-ethoxy-3-[2-(ethoxycarbonyl)-1-benzofuran-5-yl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 181583
• Molecular Formular: C25H22O8
• Molecular Mass: 450.43738
• Monoisotopic Mass: 450.13146766
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC)C(=O)OCC)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)cc(o2)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C25H22O8/c1-4-29-16-8-9-17-19(13-16)33-23(25(28)31-6-3)21(22(17)26)14-7-10-18-15(11-14)12-20(32-18)24(27)30-5-2/h7-13H,4-6H2,1-3H3
• InChIKey: JXISXUARTZIJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-ethoxy-3-[2-(ethoxycarbonyl)-1-benzofuran-5-yl]-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-ethoxy-3-[2-(ethoxycarbonyl)-1-benzofuran-5-yl]-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164237493
• PubChem CID: 1548046

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3397765
• LogD (pH = 7.4): 4.3397765
• Log P: 4.3397765
• Molar Refractivity: 119.2675 cm^3
• Polarizability: 46.588127 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds