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

• ChemBase ID: 198748
• Molecular Formular: C23H18O7S
• Molecular Mass: 438.44982
• Monoisotopic Mass: 438.07732392
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1sccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2cccs2)cc(c1OC)OC
• InChI: InChI=1S/C23H18O7S/c1-26-18-10-13(11-19(27-2)22(18)28-3)9-17-21(24)15-7-6-14(12-16(15)30-17)29-23(25)20-5-4-8-31-20/h4-12H,1-3H3/b17-9-
• InChIKey: AEQRXXZBBJIJDG-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254658
• PubChem CID: 1753395

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3035774
• LogD (pH = 7.4): 4.3035774
• Log P: 4.3035774
• Molar Refractivity: 115.1287 cm^3
• Polarizability: 43.711178 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