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

• ChemBase ID: 212992
• Molecular Formular: C23H23NO9
• Molecular Mass: 457.43002
• Monoisotopic Mass: 457.13728132
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C23H23NO9/c1-29-16-7-4-13(22(30-2)23(16)31-3)10-18-21(28)15-6-5-14(11-17(15)33-18)32-12-19(25)24-9-8-20(26)27/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,25)(H,26,27)/b18-10-
• InChIKey: LKDLHLKBDBOSTK-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268902
• PubChem CID: 6532961

CALCULATED PROPERTIES

• Acid pKa: 3.5140991
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.7968137
• LogD (pH = 7.4): -2.1898248
• Log P: 1.1813021
• Molar Refractivity: 116.4866 cm^3
• Polarizability: 44.563046 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