2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 202016
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C22H21NO6/c1-13-16-8-9-18(28-12-19(24)23-11-20(25)26)14(2)21(16)29-22(27)17(13)10-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: KKIXHVSWXTWSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: {2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetic acid

Database IDs

• PubChem SID: 164257926
• PubChem CID: 1762823

CALCULATED PROPERTIES

• Acid pKa: 3.227598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5337992
• LogD (pH = 7.4): -0.65533227
• Log P: 2.7851276
• Molar Refractivity: 105.2762 cm^3
• Polarizability: 40.535202 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