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

• ChemBase ID: 221269
• Molecular Formular: C21H19NO8
• Molecular Mass: 413.37746
• Monoisotopic Mass: 413.11106657
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCC(=O)O)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO8/c1-2-27-15-5-3-4-6-16(15)30-18-11-29-17-9-13(7-8-14(17)21(18)26)28-12-19(23)22-10-20(24)25/h3-9,11H,2,10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: PMPJMTPAMMMKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277179
• PubChem CID: 7139400

CALCULATED PROPERTIES

• Acid pKa: 2.9037168
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.9087979
• LogD (pH = 7.4): -1.8442917
• Log P: 1.6406742
• Molar Refractivity: 104.0785 cm^3
• Polarizability: 40.114925 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