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

• ChemBase ID: 212362
• Molecular Formular: C24H23NO7
• Molecular Mass: 437.44192
• Monoisotopic Mass: 437.14745208
• SMILES: C\1(=C\c2ccc(cc2)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
• InChI: InChI=1S/C24H23NO7/c1-30-17-4-2-15(3-5-17)12-21-23(27)19-7-6-18(13-20(19)32-21)31-14-22(26)25-10-8-16(9-11-25)24(28)29/h2-7,12-13,16H,8-11,14H2,1H3,(H,28,29)/b21-12-
• InChIKey: WQRFXNAHCYEOBN-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268272
• PubChem CID: 6532946

CALCULATED PROPERTIES

• Acid pKa: 3.7865117
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3632111
• LogD (pH = 7.4): -1.1900897
• Log P: 2.0784352
• Molar Refractivity: 116.0548 cm^3
• Polarizability: 44.242947 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds