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

• ChemBase ID: 212531
• Molecular Formular: C22H21NO9
• Molecular Mass: 443.40344
• Monoisotopic Mass: 443.12163126
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCC(=O)O)OC
• InChI: InChI=1S/C22H21NO9/c1-28-15-9-18(30-3)17(29-2)6-12(15)7-19-22(27)14-5-4-13(8-16(14)32-19)31-11-20(24)23-10-21(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b19-7-
• InChIKey: NMRDGHFDIAJCEA-GXHLCREISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268441
• PubChem CID: 16404515

CALCULATED PROPERTIES

• Acid pKa: 2.9010386
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.6075739
• LogD (pH = 7.4): -2.5409365
• Log P: 0.9442893
• Molar Refractivity: 111.7872 cm^3
• Polarizability: 42.734108 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds