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

• ChemBase ID: 207050
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCC(=O)O)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C21H19NO7/c1-27-14-4-2-13(3-5-14)17-11-21(26)29-18-10-15(6-7-16(17)18)28-12-19(23)22-9-8-20(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: WVQDCALJBCNMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262960
• PubChem CID: 1777878

CALCULATED PROPERTIES

• Acid pKa: 3.6398442
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34597746
• LogD (pH = 7.4): -1.8177884
• Log P: 1.5109285
• Molar Refractivity: 111.6152 cm^3
• Polarizability: 39.47462 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds