(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219072
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-27-19-9-6-15(12-20(19)28-2)13-21-22(26)16-7-8-18(25)17(23(16)29-21)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3/b21-13-
• InChIKey: XOSALYYWAMYXNF-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274982
• PubChem CID: 7197804

CALCULATED PROPERTIES

• Acid pKa: 6.469296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3417741
• LogD (pH = 7.4): 2.2399063
• Log P: 2.2109532
• Molar Refractivity: 112.6383 cm^3
• Polarizability: 42.754044 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds