(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one - ≥95% , CAS No.189028-95-3

CAS: 189028-95-3 Cat. No.: E189062 Molecular Weight: 357.38 EC Number: 606-165-0

GRADE & PURITY ≥95%

Synonyms

DTXSID50437685 | (4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXYPENTANOYL]-4-PHENYL-1,3-OXAZOLIDIN-2-ONE | DS-4317 | AKOS015896433 | (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone | 2-Oxazolidinone, 3-[(5S)-5-(4-fluorophenyl)-5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50437685 | (4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXYPENTANOYL]-4-PHENYL-1, 3-OXAZOLIDIN-2-ONE | DS-4317 | AKOS015896433 | (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone | 2-Oxazolidinone, 3-[(5S)-5-(4-fluorophenyl)-5-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196610
• Canonical Smiles: C1C(N(C(=O)O1)C(=O)CCCC(C2=CC=C(C=C2)F)O)C3=CC=CC=C3
• IUPAC Name: (4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
• InChIKey: AVAZNWOHQJYCEL-MSOLQXFVSA-N
• 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/t17-,18+/m1/s1
• Isomeric SMILES: C1[C@@H](N(C(=O)O1)C(=O)CCC[C@@H](C2=CC=C(C=C2)F)O)C3=CC=CC=C3
• Alternate CAS: 189028-95-3
• Molecular Weight: 357.38
• Reaxy-Rn: 14239295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14239295&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Oxazolidinones Aryl fluorides Dicarboximides Carbamate esters Secondary alcohols Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Oxazolidinone - Dicarboximide - Oxazolidine - Carbamic acid ester - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 357.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 357.138 Da
• Monoisotopic Mass: 357.138 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1