prop-2-en-1-yl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199785
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC=C)cc2
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C22H20O7/c1-4-10-27-20(23)13-28-15-8-9-16-18(12-15)29-19(21(16)24)11-14-6-5-7-17(25-2)22(14)26-3/h4-9,11-12H,1,10,13H2,2-3H3/b19-11-
• InChIKey: XCNKFVUHKMKCKT-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164255695
• PubChem CID: 1756213

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0843878
• LogD (pH = 7.4): 3.0843878
• Log P: 3.0843878
• Molar Refractivity: 106.4523 cm^3
• Polarizability: 40.743473 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds