ethyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 208165
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C23H24O8/c1-6-29-20(24)12-30-16-8-7-15-21(25)17(31-22(15)13(16)2)9-14-10-18(26-3)23(28-5)19(11-14)27-4/h7-11H,6,12H2,1-5H3/b17-9-
• InChIKey: ZXFUOQBIJXUYBD-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164264075
• PubChem CID: 1782898

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.065696
• LogD (pH = 7.4): 3.065696
• Log P: 3.065696
• Molar Refractivity: 113.5426 cm^3
• Polarizability: 43.455822 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds