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

• ChemBase ID: 182841
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C21H19NO6/c23-19(22-10-4-7-20(24)25)13-27-15-8-9-16-17(14-5-2-1-3-6-14)12-21(26)28-18(16)11-15/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,22,23)(H,24,25)
• InChIKey: QWFUCEJWHAXXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238751
• PubChem CID: 1760700

CALCULATED PROPERTIES

• Acid pKa: 3.79518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25040987
• LogD (pH = 7.4): -1.3073286
• Log P: 1.957261
• Molar Refractivity: 109.907 cm^3
• Polarizability: 38.765865 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds