4-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)butanoic acid

• ChemBase ID: 205868
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H21NO7/c1-28-15-6-4-14(5-7-15)18-12-22(27)30-19-11-16(8-9-17(18)19)29-13-20(24)23-10-2-3-21(25)26/h4-9,11-12H,2-3,10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: LTJVDZZNWUQWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)butanoic acid

Database IDs

• PubChem SID: 164261778
• PubChem CID: 1775195

CALCULATED PROPERTIES

• Acid pKa: 3.7953231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.092876926
• LogD (pH = 7.4): -1.4649345
• Log P: 1.7995896
• Molar Refractivity: 116.3702 cm^3
• Polarizability: 41.30616 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