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

• ChemBase ID: 211090
• Molecular Formular: C26H27NO9
• Molecular Mass: 497.49388
• Monoisotopic Mass: 497.16858145
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H27NO9/c1-32-19-7-4-16(24(33-2)25(19)34-3)12-21-23(29)18-6-5-17(13-20(18)36-21)35-14-22(28)27-10-8-15(9-11-27)26(30)31/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,30,31)/b21-12-
• InChIKey: YBWIAEIOEVTIHX-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267000
• PubChem CID: 16403653

CALCULATED PROPERTIES

• Acid pKa: 3.786485
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.047842655
• LogD (pH = 7.4): -1.5054444
• Log P: 1.7630928
• Molar Refractivity: 128.9812 cm^3
• Polarizability: 49.336483 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds