methyl 2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 207931
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c12O/C(=C\c3c(cc(cc3)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(cc1OC)OC)/C2=O
• InChI: InChI=1S/C21H20O7/c1-12-16(27-11-19(22)26-4)8-7-15-20(23)18(28-21(12)15)9-13-5-6-14(24-2)10-17(13)25-3/h5-10H,11H2,1-4H3/b18-9-
• InChIKey: PDPRCQDZPXPLCO-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164263841
• PubChem CID: 1781853

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8665593
• LogD (pH = 7.4): 2.8665593
• Log P: 2.8665593
• Molar Refractivity: 102.3308 cm^3
• Polarizability: 39.079742 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds