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

• ChemBase ID: 198857
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H24O8/c1-30-21-12-9-18(26(31-2)27(21)32-3)13-23-25(29)20-11-10-19(14-22(20)35-23)33-16-24(28)34-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3/b23-13-
• InChIKey: SVGAXVGOZVYXPX-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254767
• PubChem CID: 1802956

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: 49.40639 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