(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate

• ChemBase ID: 201413
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(C(C)(C)C)cc1)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)C(C)(C)C)OC
• InChI: InChI=1S/C28H26O6/c1-28(2,3)19-8-6-17(7-9-19)27(30)33-21-10-12-22-24(16-21)34-25(26(22)29)15-18-14-20(31-4)11-13-23(18)32-5/h6-16H,1-5H3/b25-15-
• InChIKey: WRCYVEJJLBUIKO-MYYYXRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-tert-butylbenzoate
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 4-tert-butylbenzoate

Database IDs

• PubChem SID: 164257323
• PubChem CID: 1759837

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0934234
• LogD (pH = 7.4): 6.0934234
• Log P: 6.0934234
• Molar Refractivity: 130.4415 cm^3
• Polarizability: 49.741333 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds