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

• ChemBase ID: 221290
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C21H19NO7/c23-15-9-14(28-12-19(25)22-8-4-7-20(26)27)10-18-21(15)16(24)11-17(29-18)13-5-2-1-3-6-13/h1-3,5-6,9-11,23H,4,7-8,12H2,(H,22,25)(H,26,27)
• InChIKey: AZGZBRGHUHFKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277200
• PubChem CID: 42507448

CALCULATED PROPERTIES

• Acid pKa: 3.7338276
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.28802022
• LogD (pH = 7.4): -1.2665434
• Log P: 2.0545225
• Molar Refractivity: 103.7578 cm^3
• Polarizability: 39.393696 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds