1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione

• ChemBase ID: 796974
• Molecular Formular: C20H18FNO4
• Molecular Mass: 355.3596232
• Monoisotopic Mass: 355.12198628
• SMILES: O1C(=O)N([C@H](C1)c1ccccc1)C(=O)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H18FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1
• InChIKey: XXSSRSVXDNUAQX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
• Synonyms: 3-[5-(4-Fluorophenyl)-1,5-dioxopentyl]-4-phenyl-(4S)-2-oxazolidinone

Database IDs

• CAS Number: 189028-93-1

CALCULATED PROPERTIES

• Acid pKa: 16.171059
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5803747
• LogD (pH = 7.4): 3.5803747
• Log P: 3.5803747
• Molar Refractivity: 92.3937 cm^3
• Polarizability: 35.64839 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%