Ethyl 5-(4-chlorophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate - ≥98% , CAS No.131721-28-3

CAS: 131721-28-3 Cat. No.: E951176 Molecular Weight: 339.800

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C
• IUPAC Name: ethyl 5-(4-chlorophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
• InChIKey: RYNBQQWODYCGRR-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClNO2/c1-3-24-20(23)18-13-19(15-9-11-16(21)12-10-15)22(14(18)2)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3
• Molecular Weight: 339.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-diphenylpyrrole - Pyrrole-3-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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: 339.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 339.103 Da
• Monoisotopic Mass: 339.103 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 416.000
• 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