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

• ChemBase ID: 212699
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)NCCCC(=O)O)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H21NO7/c1-28-15-5-2-4-14(10-15)11-19-22(27)17-8-7-16(12-18(17)30-19)29-13-20(24)23-9-3-6-21(25)26/h2,4-5,7-8,10-12H,3,6,9,13H2,1H3,(H,23,24)(H,25,26)/b19-11-
• InChIKey: AJNLEJJHWAVRAX-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268609
• PubChem CID: 6532957

CALCULATED PROPERTIES

• Acid pKa: 3.750245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.035044603
• LogD (pH = 7.4): -1.4992214
• Log P: 1.7853057
• Molar Refractivity: 108.3152 cm^3
• Polarizability: 41.295082 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds