N-(4-Iodo-2-isopropylphenyl)benzamide - ≥95% , CAS No.509114-15-2

CAS: 509114-15-2 Cat. No.: N1037858 Molecular Weight: 365.210

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C=CC(=C1)I)NC(=O)C2=CC=CC=C2
• IUPAC Name: N-(4-iodo-2-propan-2-ylphenyl)benzamide
• InChIKey: MAAGIOOCFUKYCD-UHFFFAOYSA-N
• INCHI: 1S/C16H16INO/c1-11(2)14-10-13(17)8-9-15(14)18-16(19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)
• Molecular Weight: 365.210

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: Phenylpropanes Cumenes Benzamides Benzoyl derivatives Iodobenzenes Aryl iodides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Cumene - Phenylpropane - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic 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: 365.210 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 365.028 Da
• Monoisotopic Mass: 365.028 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 299.000
• 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