1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 211034
• Molecular Formular: C25H25NO8
• Molecular Mass: 467.4679
• Monoisotopic Mass: 467.15801677
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O)OC
• InChI: InChI=1S/C25H25NO8/c1-31-17-4-6-20(32-2)16(11-17)12-22-24(28)19-5-3-18(13-21(19)34-22)33-14-23(27)26-9-7-15(8-10-26)25(29)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,30)/b22-12-
• InChIKey: LRPGQHXRHMSCMB-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164266944
• PubChem CID: 16403621

CALCULATED PROPERTIES

• Acid pKa: 3.7864847
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.20551383
• LogD (pH = 7.4): -1.3477732
• Log P: 1.920764
• Molar Refractivity: 122.518 cm^3
• Polarizability: 46.787354 Å^3
• Polar Surface Area: 111.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds