N-(2-furylmethyl)-4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxamide , CAS No.478078-79-4

CAS: 478078-79-4 Cat. No.: N956111 Molecular Weight: 324.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

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

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: 2-heteroaryl carboxamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Pyrrole carboxamides Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Furans Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Furan - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Oxacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 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: 456.000
• 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