benzyl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199101
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: O=C(COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O)OCc1ccccc1
• InChI: InChI=1S/C26H20O5/c27-25(30-17-20-10-5-2-6-11-20)18-29-21-14-15-22-24(16-21)31-23(26(22)28)13-7-12-19-8-3-1-4-9-19/h1-16H,17-18H2/b12-7+,23-13-
• InChIKey: LLNBRFZXBYIZNS-QTLYDGDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164255011
• PubChem CID: 1754278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9201694
• LogD (pH = 7.4): 4.9201694
• Log P: 4.9201694
• Molar Refractivity: 119.2944 cm^3
• Polarizability: 45.271526 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds