ethyl 5-[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 184738
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c(c2c(o1)ccc(c1c(=O)c3c(oc1)cc(OC(=O)C)cc3)c2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)c1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C23H18O7/c1-4-27-23(26)22-12(2)17-9-14(5-8-19(17)30-22)18-11-28-20-10-15(29-13(3)24)6-7-16(20)21(18)25/h5-11H,4H2,1-3H3
• InChIKey: BAKWQPWXOWTTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[7-(acetyloxy)-4-oxo-4H-chromen-3-yl]-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-[7-(acetyloxy)-4-oxochromen-3-yl]-3-methyl-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164240648
• PubChem CID: 1787992

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8976603
• LogD (pH = 7.4): 3.8976603
• Log P: 3.8976603
• Molar Refractivity: 107.4063 cm^3
• Polarizability: 42.1234 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds