2-(3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl)malononitrile , CAS No.353267-33-1

CAS: 353267-33-1 Cat. No.: C936953 Molecular Weight: 338.800 EC Number: 123-046-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)C(C#N)C#N
• IUPAC Name: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]propanedinitrile
• InChIKey: FZOCWTJIZMLWSE-UHFFFAOYSA-N
• INCHI: 1S/C19H15ClN2O2/c1-24-17-8-4-13(5-9-17)18(15(11-21)12-22)10-19(23)14-2-6-16(20)7-3-14/h2-9,15,18H,10H2,1H3
• Molecular Weight: 338.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Retro-dihydrochalcones Alkyl-phenylketones Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Nitriles Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norlignan skeleton - Retro-dihydrochalcone - Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ketone - Nitrile - Ether - Carbonitrile - Hydrocarbon derivative - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 338.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.082 Da
• Monoisotopic Mass: 338.082 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1