2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetic acid

• ChemBase ID: 207338
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO7/c1-12-17(28-11-18(23)22-10-19(24)25)8-7-15-16(9-20(26)29-21(12)15)13-3-5-14(27-2)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: VTXKXXLUWOPCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetic acid
• IUPAC Traditional name: (2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)acetic acid

Database IDs

• PubChem SID: 164263248
• PubChem CID: 1779426

CALCULATED PROPERTIES

• Acid pKa: 3.2134664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47729644
• LogD (pH = 7.4): -1.6557068
• Log P: 1.7873371
• Molar Refractivity: 111.957 cm^3
• Polarizability: 39.40272 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds