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

• ChemBase ID: 213105
• Molecular Formular: C24H25NO9
• Molecular Mass: 471.4566
• Monoisotopic Mass: 471.15293139
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)NCCCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C24H25NO9/c1-30-19-10-14(11-20(31-2)24(19)32-3)9-18-23(29)16-7-6-15(12-17(16)34-18)33-13-21(26)25-8-4-5-22(27)28/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,25,26)(H,27,28)/b18-9-
• InChIKey: JBBDFRJAWNCADY-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269015
• PubChem CID: 6532965

CALCULATED PROPERTIES

• Acid pKa: 3.750244
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.28029904
• LogD (pH = 7.4): -1.8145645
• Log P: 1.4699633
• Molar Refractivity: 121.2416 cm^3
• Polarizability: 46.389614 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