(2E)-3-(4-fluorophenyl)-N-[4-(morpholin-4-yl)phenyl]prop-2-enamide , CAS No.1616611-37-0

CAS: 1616611-37-0 Cat. No.: E939962 Molecular Weight: 326.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)F
• IUPAC Name: (E)-3-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
• InChIKey: WWBUBUIWIBPWBP-XCVCLJGOSA-N
• INCHI: 1S/C19H19FN2O2/c20-16-4-1-15(2-5-16)3-10-19(23)21-17-6-8-18(9-7-17)22-11-13-24-14-12-22/h1-10H,11-14H2,(H,21,23)/b10-3+
• Molecular Weight: 326.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Cinnamic acid amides Anilides Styrenes Aniline and substituted anilines N-arylamides Dialkylarylamines Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid amide - Cinnamic acid or derivatives - Phenylmorpholine - Anilide - Styrene - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organopnictogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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: 326.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 326.143 Da
• Monoisotopic Mass: 326.143 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 421.000
• 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