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

• ChemBase ID: 201141
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C20H16O5/c1-23-19(21)13-24-15-10-11-16-18(12-15)25-17(20(16)22)9-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+,17-9-
• InChIKey: XNVBXOGGXOAATM-WIXUPIFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257051
• PubChem CID: 1759142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.195696
• LogD (pH = 7.4): 3.195696
• Log P: 3.195696
• Molar Refractivity: 94.6818 cm^3
• Polarizability: 35.681885 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds