ethyl 2-{[(4-chloroanilino)carbonyl]amino}-4-phenyl-1H-pyrrole-3-carboxylate , CAS No.250713-77-0

CAS: 250713-77-0 Cat. No.: E949058 Molecular Weight: 383.83 PubChem CID: 1477062

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC=C1C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-phenyl-1H-pyrrole-3-carboxylate
• InChIKey: DAYPJOAJCKJOCW-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClN3O3/c1-2-27-19(25)17-16(13-6-4-3-5-7-13)12-22-18(17)24-20(26)23-15-10-8-14(21)9-11-15/h3-12,22H,2H2,1H3,(H2,23,24,26)
• Isomeric SMILES: CCOC(=O)C1=C(NC=C1C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl
• PubChem CID: 1477062
• Molecular Weight: 383.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: N-phenylureas Pyrrole carboxylic acids and derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrole - N-phenylurea - Pyrrole-3-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 383.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 383.104 Da
• Monoisotopic Mass: 383.104 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• 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