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

• ChemBase ID: 198399
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cccc(c1)OC)/C2=O
• InChI: InChI=1S/C26H22O6/c1-3-30-26(28)25(18-9-5-4-6-10-18)31-20-12-13-21-22(16-20)32-23(24(21)27)15-17-8-7-11-19(14-17)29-2/h4-16,25H,3H2,1-2H3/b23-15-
• InChIKey: FQECQSFSLPSTOO-HAHDFKILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254309
• PubChem CID: 5875218

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8040466
• LogD (pH = 7.4): 4.8040466
• Log P: 4.8040466
• Molar Refractivity: 119.9329 cm^3
• Polarizability: 46.182007 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds