4-(2,3-dichlorobenzoyl)-N-(4-fluorobenzyl)-1H-pyrrole-2-carboxamide , CAS No.477870-42-1

CAS: 477870-42-1 Cat. No.: D935837 Molecular Weight: 391.23 PubChem CID: 1491163

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C(=O)C2=CNC(=C2)C(=O)NCC3=CC=C(C=C3)F
• IUPAC Name: 4-(2,3-dichlorobenzoyl)-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
• InChIKey: DUTWXTMIOUQKDZ-UHFFFAOYSA-N
• INCHI: 1S/C19H13Cl2FN2O2/c20-15-3-1-2-14(17(15)21)18(25)12-8-16(23-10-12)19(26)24-9-11-4-6-13(22)7-5-11/h1-8,10,23H,9H2,(H,24,26)
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)C(=O)C2=CNC(=C2)C(=O)NCC3=CC=C(C=C3)F
• PubChem CID: 1491163
• Molecular Weight: 391.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyrrole carboxamides 2-heteroaryl carboxamides Benzoyl derivatives Dichlorobenzenes Fluorobenzenes Substituted pyrroles Aryl chlorides Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Benzoyl - 1,2-dichlorobenzene - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Chlorobenzene - Fluorobenzene - Halobenzene - Benzenoid - Substituted pyrrole - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Aryl fluoride - Vinylogous amide - Vinylogous halide - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organofluoride - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 391.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 390.034 Da
• Monoisotopic Mass: 390.034 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 514.000
• 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