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

• ChemBase ID: 202119
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OCc1ccccc1)OC
• InChI: InChI=1S/C27H24O8/c1-30-21-14-24(32-3)23(31-2)11-18(21)12-25-27(29)20-10-9-19(13-22(20)35-25)33-16-26(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b25-12-
• InChIKey: PFSGLABOSYFALW-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258029
• PubChem CID: 1763203

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9199398
• LogD (pH = 7.4): 3.9199398
• Log P: 3.9199398
• Molar Refractivity: 128.3654 cm^3
• Polarizability: 49.40406 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds