4-(2-methylbenzoyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrrole-2-carboxamide , CAS No.478249-34-2

CAS: 478249-34-2 Cat. No.: M935074 Molecular Weight: 312.37 PubChem CID: 3840272

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)C2=CNC(=C2)C(=O)NCC3CCCO3
• IUPAC Name: 4-(2-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
• InChIKey: BRNSTQBPNYQXDP-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-3,5,7,9-10,14,19H,4,6,8,11H2,1H3,(H,20,22)
• Isomeric SMILES: CC1=CC=CC=C1C(=O)C2=CNC(=C2)C(=O)NCC3CCCO3
• PubChem CID: 3840272
• Molecular Weight: 312.37

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 Toluenes Substituted pyrroles Vinylogous amides Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Aldehydes Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Benzoyl - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Oxolane - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Organonitrogen compound - Organopnictogen compound - 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: 312.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 312.147 Da
• Monoisotopic Mass: 312.147 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1