2-(4-Chlorophenyl)-1-(2'-fluoro-4'-propyl[1,1'-biphenyl]-4-yl)-1-ethanone , CAS No.320423-68-5

CAS: 320423-68-5 Cat. No.: C936684 Peso molecular: 366.86 PubChem CID: 3816460

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C(=O)CC3=CC=C(C=C3)Cl)F
• IUPAC Name: 2-(4-chlorophenyl)-1-[4-(2-fluoro-4-propylphenyl)phenyl]ethanone
• InChIKey: NSMLUYYFXMLSHK-UHFFFAOYSA-N
• INCHI: 1S/C23H20ClFO/c1-2-3-16-6-13-21(22(25)14-16)18-7-9-19(10-8-18)23(26)15-17-4-11-20(24)12-5-17/h4-14H,2-3,15H2,1H3
• Isómeros SMILES: CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)C(=O)CC3=CC=C(C=C3)Cl)F
• PubChem CID: 3816460
• Peso molecular: 366.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Stilbenes Alkyl-phenylketones Biphenyls and derivatives Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Neolignan skeleton - Stilbene - Alkyl-phenylketone - Biphenyl - Phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ketone - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organic oxide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
• 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

Propiedades químicas y físicas

• Peso molecular: 366.900 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 366.119 Da
• Monoisotopic Mass: 366.119 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 437.000
• 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