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

• ChemBase ID: 211964
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C23H23NO9/c1-29-16-11-19(31-3)18(30-2)8-13(16)9-20-23(28)15-5-4-14(10-17(15)33-20)32-12-21(25)24-7-6-22(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)(H,26,27)/b20-9-
• InChIKey: YONXMCIBVLEGTK-UKWGHVSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267874
• PubChem CID: 16404177

CALCULATED PROPERTIES

• Acid pKa: 3.5140991
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.79681367
• LogD (pH = 7.4): -2.1898248
• Log P: 1.1813021
• Molar Refractivity: 116.4866 cm^3
• Polarizability: 44.560787 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds