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

• ChemBase ID: 213543
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCCC(=O)O)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C22H21NO8/c1-28-16-6-3-13(9-18(16)29-2)10-19-22(27)15-5-4-14(11-17(15)31-19)30-12-20(24)23-8-7-21(25)26/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)(H,25,26)/b19-10-
• InChIKey: BTQLMXTYDJKMAL-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269453
• PubChem CID: 6532977

CALCULATED PROPERTIES

• Acid pKa: 3.514151
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.6390923
• LogD (pH = 7.4): -2.0321376
• Log P: 1.3389733
• Molar Refractivity: 110.0234 cm^3
• Polarizability: 42.01084 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds