2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetic acid

• ChemBase ID: 220792
• Molecular Formular: C21H19NO8
• Molecular Mass: 413.37746
• Monoisotopic Mass: 413.11106657
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCC(=O)O)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO8/c1-12-21(30-16-6-4-3-5-15(16)27-2)20(26)14-8-7-13(9-17(14)29-12)28-11-18(23)22-10-19(24)25/h3-9H,10-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: URRDOPVQKNJADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetic acid
• IUPAC Traditional name: (2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)acetic acid

Database IDs

• PubChem SID: 164276702
• PubChem CID: 42506852

CALCULATED PROPERTIES

• Acid pKa: 2.9012253
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0657575
• LogD (pH = 7.4): -1.9992688
• Log P: 1.4859389
• Molar Refractivity: 105.149 cm^3
• Polarizability: 40.114822 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds