2-(2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 220818
• Molecular Formular: C21H18N2O8
• Molecular Mass: 426.37622
• Monoisotopic Mass: 426.10631555
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H18N2O8/c24-14-6-13(30-11-19(27)22-9-18(26)23-10-20(28)29)7-17-21(14)15(25)8-16(31-17)12-4-2-1-3-5-12/h1-8,24H,9-11H2,(H,22,27)(H,23,26)(H,28,29)
• InChIKey: ZHSGGVOSRMFOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164276728
• PubChem CID: 42506882

CALCULATED PROPERTIES

• Acid pKa: 3.2953992
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.7640378
• LogD (pH = 7.4): -3.0330722
• Log P: 0.42356533
• Molar Refractivity: 107.1069 cm^3
• Polarizability: 40.680634 Å^3
• Polar Surface Area: 151.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds