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

• ChemBase ID: 199847
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C19H16O5/c1-3-23-14-8-9-15-16(11-14)24-17(18(15)20)10-12-4-6-13(7-5-12)19(21)22-2/h4-11H,3H2,1-2H3/b17-10-
• InChIKey: FDVDWQDDRZCUKI-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255757
• PubChem CID: 1756425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.404888
• LogD (pH = 7.4): 3.404888
• Log P: 3.404888
• Molar Refractivity: 90.2834 cm^3
• Polarizability: 34.05363 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds