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

• ChemBase ID: 183668
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C23H18O7/c1-4-27-23(26)20-10-15-9-14(5-8-18(15)30-20)21-12(2)28-19-11-16(29-13(3)24)6-7-17(19)22(21)25/h5-11H,4H2,1-3H3
• InChIKey: MNXDFVVLOQOUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239578
• PubChem CID: 1180557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5863116
• LogD (pH = 7.4): 3.5863116
• Log P: 3.5863116
• Molar Refractivity: 108.1842 cm^3
• Polarizability: 42.198982 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