N-[(E)-(dimethylamino)methylidene]-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide , CAS No.478259-80-2

CAS: 478259-80-2 Cat. No.: N974148 Peso molecular: 299.320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=NC(=O)C1=CC(=CN1)C(=O)C2=CC=C(C=C2)OC
• IUPAC Name: N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
• InChIKey: VLXNOLFGYJITLZ-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O3/c1-19(2)10-18-16(21)14-8-12(9-17-14)15(20)11-4-6-13(22-3)7-5-11/h4-10,17H,1-3H3
• Peso molecular: 299.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyrrole carboxamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids and derivatives Carboximidamides Carboxamidines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Pyrrole-2-carboxamide - Methoxybenzene - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Vinylogous amide - Heteroaromatic compound - Pyrrole - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid amidine - Carboxylic acid derivative - Ether - Amidine - Organoheterocyclic compound - Azacycle - Carboximidamide - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 299.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 299.127 Da
• Monoisotopic Mass: 299.127 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 428.000
• 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