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

• ChemBase ID: 185039
• Molecular Formular: C21H18N2O7
• Molecular Mass: 410.37682
• Monoisotopic Mass: 410.11140093
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H18N2O7/c24-18(23-11-20(26)27)10-22-19(25)12-29-14-6-7-15-16(13-4-2-1-3-5-13)9-21(28)30-17(15)8-14/h1-9H,10-12H2,(H,22,25)(H,23,24)(H,26,27)
• InChIKey: BLQIYOGUKHMCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164240949
• PubChem CID: 1788257

CALCULATED PROPERTIES

• Acid pKa: 3.3274074
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8305113
• LogD (pH = 7.4): -3.093862
• Log P: 0.32630375
• Molar Refractivity: 113.2561 cm^3
• Polarizability: 40.037914 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds