4-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 216080
• Molecular Formular: C23H23NO8
• Molecular Mass: 441.43062
• Monoisotopic Mass: 441.1423667
• SMILES: C\1(=C/c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: COc1ccc(cc1/C=C\1/Oc2c(C1=O)ccc(c2)OCC(=O)NCCCC(=O)O)OC
• InChI: InChI=1S/C23H23NO8/c1-29-15-6-8-18(30-2)14(10-15)11-20-23(28)17-7-5-16(12-19(17)32-20)31-13-21(25)24-9-3-4-22(26)27/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,24,25)(H,26,27)/b20-11+
• InChIKey: MFLUWVDSQHKMBH-RGVLZGJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164271990
• PubChem CID: 6236194

CALCULATED PROPERTIES

• Acid pKa: 3.750216
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.122654855
• LogD (pH = 7.4): -1.6569053
• Log P: 1.6276345
• Molar Refractivity: 114.7784 cm^3
• Polarizability: 43.84038 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds