3-{4-[(2-Fluorobenzoyl)amino]phenoxy}-2-thiophenecarboxylic acid - ≥90% , CAS No.900015-24-9

CAS: 900015-24-9 Cat. No.: F966029 Molecular Weight: 357.36 PubChem CID: 16413328

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)OC3=C(SC=C3)C(=O)O)F
• IUPAC Name: 3-[4-[(2-fluorobenzoyl)amino]phenoxy]thiophene-2-carboxylic acid
• InChIKey: PJEMSEBOWVMKSR-UHFFFAOYSA-N
• INCHI: 1S/C18H12FNO4S/c19-14-4-2-1-3-13(14)17(21)20-11-5-7-12(8-6-11)24-15-9-10-25-16(15)18(22)23/h1-10H,(H,20,21)(H,22,23)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)OC3=C(SC=C3)C(=O)O)F
• PubChem CID: 16413328
• Molecular Weight: 357.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylethers 2-halobenzoic acids and derivatives Benzamides Thiophene carboxylic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Diaryl ether - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Phenol ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 357.047 Da
• Monoisotopic Mass: 357.047 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 484.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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