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

• ChemBase ID: 198555
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccco2)cc(c1OC)OC
• InChI: InChI=1S/C23H18O8/c1-26-19-10-13(11-20(27-2)22(19)28-3)9-18-21(24)15-7-6-14(12-17(15)31-18)30-23(25)16-5-4-8-29-16/h4-12H,1-3H3/b18-9-
• InChIKey: ZQNBKVQLPBLRBV-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254465
• PubChem CID: 1802699

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: 41.919033 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