3-[5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 169220
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: c1c(ccc(c1)C(O)CCCC(=O)N1C(COC1=O)c1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1)C(CCCC(=O)N1C(=O)OCC1c1ccccc1)O
• InChI: InChI=1S/C20H20FNO4/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/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2
• InChIKey: AVAZNWOHQJYCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
• Synonyms: 3-[5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one; 3-[5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone

Database IDs

• CAS Number: 439080-96-3
• PubChem SID: 162263352
• PubChem CID: 12111617

CALCULATED PROPERTIES

• Acid pKa: 14.443929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4939392
• LogD (pH = 7.4): 3.4939392
• Log P: 3.4939392
• Molar Refractivity: 93.1227 cm^3
• Polarizability: 36.20526 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Sticky Oil