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

• ChemBase ID: 216081
• Molecular Formular: C22H21NO9
• Molecular Mass: 443.40344
• Monoisotopic Mass: 443.12163126
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C\2/Oc3c(C2=O)ccc(c3)OCC(=O)NCC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C22H21NO9/c1-28-17-7-12(8-18(29-2)22(17)30-3)6-16-21(27)14-5-4-13(9-15(14)32-16)31-11-19(24)23-10-20(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b16-6+
• InChIKey: UCPPRJILLBXGDE-OMCISZLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271991
• PubChem CID: 6236118

CALCULATED PROPERTIES

• Acid pKa: 2.90109
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.6075281
• LogD (pH = 7.4): -2.5409317
• Log P: 0.9442893
• Molar Refractivity: 111.7872 cm^3
• Polarizability: 42.73494 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