methyl 4-({[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 198523
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)CC)/C2=O
• InChI: InChI=1S/C26H22O5/c1-3-17-4-6-18(7-5-17)14-24-25(27)22-13-12-21(15-23(22)31-24)30-16-19-8-10-20(11-9-19)26(28)29-2/h4-15H,3,16H2,1-2H3/b24-14-
• InChIKey: LERBJLJTFNTKDW-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254433
• PubChem CID: 1802626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.730543
• LogD (pH = 7.4): 5.730543
• Log P: 5.730543
• Molar Refractivity: 119.7896 cm^3
• Polarizability: 45.39887 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