(2Z)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 211138
• Molecular Formular: C26H21ClO7
• Molecular Mass: 480.89374
• Monoisotopic Mass: 480.09758069
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)Cl)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C26H21ClO7/c1-30-21-13-24(32-3)23(31-2)10-16(21)11-25-26(29)19-9-8-18(12-22(19)34-25)33-14-20(28)15-4-6-17(27)7-5-15/h4-13H,14H2,1-3H3/b25-11-
• InChIKey: WQWBQGCJWLNNHF-GATIEOLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164267048
• PubChem CID: 6526250

CALCULATED PROPERTIES

• Acid pKa: 16.629124
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4078565
• LogD (pH = 7.4): 4.4078565
• Log P: 4.4078565
• Molar Refractivity: 127.6056 cm^3
• Polarizability: 48.73629 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