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

• ChemBase ID: 200843
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O)C
• InChI: InChI=1S/C21H20O6/c1-4-25-21(23)13(2)26-16-9-10-17-18(12-16)27-19(20(17)22)11-14-5-7-15(24-3)8-6-14/h5-13H,4H2,1-3H3/b19-11-
• InChIKey: VHXTZTNMLKOBLF-ODLFYWEKSA-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}propanoate
• IUPAC Traditional name: ethyl 2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164256753
• PubChem CID: 6035549

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4363813
• LogD (pH = 7.4): 3.4363813
• Log P: 3.4363813
• Molar Refractivity: 100.0689 cm^3
• Polarizability: 38.450077 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