prop-2-en-1-yl 2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 200313
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OCC=C)cc2
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O
• InChI: InChI=1S/C22H20O7/c1-4-9-27-21(23)13-28-16-5-7-17-19(12-16)29-20(22(17)24)11-14-10-15(25-2)6-8-18(14)26-3/h4-8,10-12H,1,9,13H2,2-3H3/b20-11-
• InChIKey: LMRHVBXQKJABJP-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164256223
• PubChem CID: 1757548

CALCULATED PROPERTIES

• Polarizability: 40.74112 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds