(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate

• ChemBase ID: 200054
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CC1)OC
• InChI: InChI=1S/C22H20O7/c1-25-16-11-19(27-3)18(26-2)8-13(16)9-20-21(23)15-7-6-14(10-17(15)29-20)28-22(24)12-4-5-12/h6-12H,4-5H2,1-3H3/b20-9-
• InChIKey: RGINUEKZLVTANA-UKWGHVSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl cyclopropanecarboxylate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl cyclopropanecarboxylate

Database IDs

• PubChem SID: 164255964
• PubChem CID: 1804837

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1163177
• LogD (pH = 7.4): 3.1163177
• Log P: 3.1163177
• Molar Refractivity: 104.9675 cm^3
• Polarizability: 40.248367 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