(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate

• ChemBase ID: 199406
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CC1
• InChI: InChI=1S/C21H18O6/c1-24-14-6-5-13(17(10-14)25-2)9-19-20(22)16-8-7-15(11-18(16)27-19)26-21(23)12-3-4-12/h5-12H,3-4H2,1-2H3/b19-9-
• InChIKey: QPHMCZGCLFZRBS-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255316
• PubChem CID: 1755315

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.273989
• LogD (pH = 7.4): 3.273989
• Log P: 3.273989
• Molar Refractivity: 98.5043 cm^3
• Polarizability: 37.7095 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds