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

• ChemBase ID: 194969
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H22N2O7/c1-14-17-8-7-16(31-13-21(27)24-11-20(26)25-12-22(28)29)10-19(17)32-23(30)18(14)9-15-5-3-2-4-6-15/h2-8,10H,9,11-13H2,1H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: TUPPGOJYEFCQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250879
• PubChem CID: 1798530

CALCULATED PROPERTIES

• Acid pKa: 3.3299193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9880024
• LogD (pH = 7.4): -2.2531803
• Log P: 1.166423
• Molar Refractivity: 113.0385 cm^3
• Polarizability: 43.705345 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds