methyl 4-({[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 199387
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C26H20O5/c1-29-26(28)20-12-10-19(11-13-20)17-30-21-14-15-22-24(16-21)31-23(25(22)27)9-5-8-18-6-3-2-4-7-18/h2-16H,17H2,1H3/b8-5+,23-9-
• InChIKey: LVAMIWMRJKEJCZ-ABVWVXPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164255297
• PubChem CID: 1755244

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.299769
• LogD (pH = 7.4): 5.299769
• Log P: 5.299769
• Molar Refractivity: 120.466 cm^3
• Polarizability: 45.240917 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds