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

• ChemBase ID: 198628
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-4-26-20(22)12-27-15-5-7-16-18(11-15)28-19(21(16)23)10-13-9-14(24-2)6-8-17(13)25-3/h5-11H,4,12H2,1-3H3/b19-10-
• InChIKey: GKHOPXJDOPVNFA-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254538
• PubChem CID: 1752994

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.709946
• LogD (pH = 7.4): 2.709946
• Log P: 2.709946
• Molar Refractivity: 102.0382 cm^3
• Polarizability: 39.152237 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds