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

• ChemBase ID: 199171
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C27H24O7/c1-4-32-27(29)26(17-8-6-5-7-9-17)33-20-10-12-21-23(16-20)34-24(25(21)28)15-18-14-19(30-2)11-13-22(18)31-3/h5-16,26H,4H2,1-3H3/b24-15-
• InChIKey: ILYHXSGGEUKEHQ-IWIPYMOSSA-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}-2-phenylacetate
• IUPAC Traditional name: ethyl 2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}-2-phenylacetate

Database IDs

• PubChem SID: 164255081
• PubChem CID: 5830981

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.646375
• LogD (pH = 7.4): 4.646375
• Log P: 4.646375
• Molar Refractivity: 126.3961 cm^3
• Polarizability: 48.707684 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds