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

• ChemBase ID: 204927
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C21H18O6/c1-12(2)20(23)26-15-8-9-16-17(11-15)27-18(19(16)22)10-13-4-6-14(7-5-13)21(24)25-3/h4-12H,1-3H3/b18-10-
• InChIKey: PZLQYEKBMYNJDH-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260837
• PubChem CID: 1771391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0565343
• LogD (pH = 7.4): 4.0565343
• Log P: 4.0565343
• Molar Refractivity: 99.4054 cm^3
• Polarizability: 37.81806 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