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

• ChemBase ID: 199359
• Molecular Formular: C23H24O7
• Molecular Mass: 412.43246
• Monoisotopic Mass: 412.15220311
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C23H24O7/c1-23(2,3)30-21(24)13-28-16-6-8-17-19(12-16)29-20(22(17)25)11-14-10-15(26-4)7-9-18(14)27-5/h6-12H,13H2,1-5H3/b20-11-
• InChIKey: ZJBGYLBSDLCRTD-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255269
• PubChem CID: 1755143

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4070976
• LogD (pH = 7.4): 3.4070976
• Log P: 3.4070976
• Molar Refractivity: 111.0952 cm^3
• Polarizability: 42.822304 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds