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

• ChemBase ID: 213102
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)NCCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C23H23NO9/c1-29-18-9-13(10-19(30-2)23(18)31-3)8-17-22(28)15-5-4-14(11-16(15)33-17)32-12-20(25)24-7-6-21(26)27/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)(H,26,27)/b17-8-
• InChIKey: FENRTVJCLUWEQY-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269012
• PubChem CID: 6532964

CALCULATED PROPERTIES

• Acid pKa: 3.5141487
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.79676586
• LogD (pH = 7.4): -2.1898096
• Log P: 1.1813021
• Molar Refractivity: 116.4866 cm^3
• Polarizability: 44.56162 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