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

• ChemBase ID: 207954
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=O)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C20H16O6/c1-12(21)11-25-15-7-8-16-17(10-15)26-18(19(16)22)9-13-3-5-14(6-4-13)20(23)24-2/h3-10H,11H2,1-2H3/b18-9-
• InChIKey: DPURBDTVFSHBFR-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263864
• PubChem CID: 1781954

CALCULATED PROPERTIES

• Acid pKa: 18.276054
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8556888
• LogD (pH = 7.4): 2.8556888
• Log P: 2.8556888
• Molar Refractivity: 95.1705 cm^3
• Polarizability: 35.987507 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds