(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 216234
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OC(=O)C
• InChI: InChI=1S/C19H16O5/c1-11-8-15(23-12(2)20)10-16-18(11)19(21)17(24-16)9-13-4-6-14(22-3)7-5-13/h4-10H,1-3H3/b17-9-
• InChIKey: HPHPSODYJONTLR-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate
• IUPAC Traditional name: (2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164272144
• PubChem CID: 8015935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1652853
• LogD (pH = 7.4): 3.1652853
• Log P: 3.1652853
• Molar Refractivity: 89.6831 cm^3
• Polarizability: 33.985676 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds