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

• ChemBase ID: 199724
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CC1
• InChI: InChI=1S/C22H20O7/c1-25-16-9-6-13(20(26-2)21(16)27-3)10-18-19(23)15-8-7-14(11-17(15)29-18)28-22(24)12-4-5-12/h6-12H,4-5H2,1-3H3/b18-10-
• InChIKey: WFQGLFSTTHFNGC-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255634
• PubChem CID: 1756010

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: 40.250675 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