tert-butyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 198774
• Molecular Formular: C24H26O8
• Molecular Mass: 442.45844
• Monoisotopic Mass: 442.16276779
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C24H26O8/c1-24(2,3)32-22(25)13-30-15-7-8-16-18(11-15)31-21(23(16)26)10-14-9-19(28-5)20(29-6)12-17(14)27-4/h7-12H,13H2,1-6H3/b21-10-
• InChIKey: NMVXFXGLSUFVBJ-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: tert-butyl 2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164254684
• PubChem CID: 1753474

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2494264
• LogD (pH = 7.4): 3.2494264
• Log P: 3.2494264
• Molar Refractivity: 117.5584 cm^3
• Polarizability: 45.361015 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds