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

• ChemBase ID: 200012
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H22O7/c1-29-21-11-8-18(12-23(21)30-2)13-24-26(28)20-10-9-19(14-22(20)33-24)31-16-25(27)32-15-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3/b24-13-
• InChIKey: BMVQLZUOQILRPY-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255922
• PubChem CID: 1804730

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.077611
• LogD (pH = 7.4): 4.077611
• Log P: 4.077611
• Molar Refractivity: 121.9022 cm^3
• Polarizability: 46.871452 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