N-(2-furylmethyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide , CAS No.478259-29-9

CAS: 478259-29-9 Cat. No.: N974258 Peso molecular: 324.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)C2=CNC(=C2)C(=O)NCC3=CC=CO3
• IUPAC Name: N-(furan-2-ylmethyl)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
• InChIKey: CQVCJXJYGGAARU-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4/c1-23-14-6-4-12(5-7-14)17(21)13-9-16(19-10-13)18(22)20-11-15-3-2-8-24-15/h2-10,19H,11H2,1H3,(H,20,22)
• Peso molecular: 324.300

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 2-heteroaryl carboxamides Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Substituted pyrroles Vinylogous amides Furans Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Aldehydes Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Pyrrole-2-carboxamide - Benzoyl - Pyrrole-2-carboxylic acid or derivatives - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Furan - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organic oxide - 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: 324.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 324.111 Da
• Monoisotopic Mass: 324.111 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 448.000
• 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