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

• ChemBase ID: 200051
• Molecular Formular: C26H18O6
• Molecular Mass: 426.41752
• Monoisotopic Mass: 426.1103383
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H18O6/c1-30-26(29)19-10-7-18(8-11-19)15-23-25(28)21-13-12-20(16-22(21)32-23)31-24(27)14-9-17-5-3-2-4-6-17/h2-16H,1H3/b14-9+,23-15-
• InChIKey: GXNNRPFYHCTMKP-DYAARSSKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255961
• PubChem CID: 1804835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4057775
• LogD (pH = 7.4): 5.4057775
• Log P: 5.4057775
• Molar Refractivity: 120.6202 cm^3
• Polarizability: 45.38109 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds