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

• ChemBase ID: 211461
• Molecular Formular: C24H25NO9
• Molecular Mass: 471.4566
• Monoisotopic Mass: 471.15293139
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCCC(=O)O)OC
• InChI: InChI=1S/C24H25NO9/c1-30-17-12-20(32-3)19(31-2)9-14(17)10-21-24(29)16-7-6-15(11-18(16)34-21)33-13-22(26)25-8-4-5-23(27)28/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,25,26)(H,27,28)/b21-10-
• InChIKey: VULXBQOAUBKOKV-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267371
• PubChem CID: 16403881

CALCULATED PROPERTIES

• Acid pKa: 3.7502162
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.28032598
• LogD (pH = 7.4): -1.8145765
• Log P: 1.4699633
• Molar Refractivity: 121.2416 cm^3
• Polarizability: 46.38878 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds