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

• ChemBase ID: 201626
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C1CCCCC1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C1CCCCC1
• InChI: InChI=1S/C24H24O6/c1-27-19-11-8-15(12-21(19)28-2)13-22-23(25)18-10-9-17(14-20(18)30-22)29-24(26)16-6-4-3-5-7-16/h8-14,16H,3-7H2,1-2H3/b22-13-
• InChIKey: IRXAYJNQWRXLGZ-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257536
• PubChem CID: 1760629

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.607695
• LogD (pH = 7.4): 4.607695
• Log P: 4.607695
• Molar Refractivity: 112.3073 cm^3
• Polarizability: 43.220898 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds