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

• ChemBase ID: 201045
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O)C
• InChI: InChI=1S/C23H24O8/c1-6-29-23(25)13(2)30-15-7-8-16-18(11-15)31-21(22(16)24)10-14-9-19(27-4)20(28-5)12-17(14)26-3/h7-13H,6H2,1-5H3/b21-10-
• InChIKey: FMQMPHDZDWSSTG-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256955
• PubChem CID: 5936936

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.121039
• LogD (pH = 7.4): 3.121039
• Log P: 3.121039
• Molar Refractivity: 112.9953 cm^3
• Polarizability: 43.527218 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