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

• ChemBase ID: 194689
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C21H19NO6/c1-13-16-8-7-15(27-12-19(23)22-11-20(24)25)10-18(16)28-21(26)17(13)9-14-5-3-2-4-6-14/h2-8,10H,9,11-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VUSXXDMYPXKSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250599
• PubChem CID: 1748368

CALCULATED PROPERTIES

• Acid pKa: 3.0552506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1402613
• LogD (pH = 7.4): -1.1959486
• Log P: 2.271706
• Molar Refractivity: 100.235 cm^3
• Polarizability: 38.77353 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds