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

• ChemBase ID: 201222
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C23H18O8/c1-26-16-9-6-13(21(27-2)22(16)28-3)11-19-20(24)15-8-7-14(12-18(15)31-19)30-23(25)17-5-4-10-29-17/h4-12H,1-3H3/b19-11-
• InChIKey: IFUSTXZFCDIBIV-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257132
• PubChem CID: 1759346

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4509425
• LogD (pH = 7.4): 3.4509425
• Log P: 3.4509425
• Molar Refractivity: 110.6297 cm^3
• Polarizability: 41.92048 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds