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

• ChemBase ID: 199001
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C20H18O6/c1-3-24-19(21)12-25-15-8-9-16-17(11-15)26-18(20(16)22)10-13-4-6-14(23-2)7-5-13/h4-11H,3,12H2,1-2H3/b18-10-
• InChIKey: SAPIGBOGIDYNCK-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254911
• PubChem CID: 1644293

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8676171
• LogD (pH = 7.4): 2.8676171
• Log P: 2.8676171
• Molar Refractivity: 95.575 cm^3
• Polarizability: 36.61359 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds