(E)-3-(dimethylamino)-1-[4-(1H-pyrrol-1-yl)phenyl]-2-propen-1-one , CAS No.551930-66-6

CAS: 551930-66-6 Cat. No.: E1230955 Molecular Weight: 240.31 PubChem CID: 5928614

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC=C(C=C1)N2C=CC=C2
• IUPAC Name: (E)-3-(dimethylamino)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• InChIKey: PLNVOJGOVGGOPS-FMIVXFBMSA-N
• INCHI: 1S/C15H16N2O/c1-16(2)12-9-15(18)13-5-7-14(8-6-13)17-10-3-4-11-17/h3-12H,1-2H3/b12-9+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC=C(C=C1)N2C=CC=C2
• PubChem CID: 5928614
• Molecular Weight: 240.31

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: Benzoyl derivatives Aryl ketones Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzoyl - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Allylamine - Enamine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - 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: 240.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 240.126 Da
• Monoisotopic Mass: 240.126 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1