1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one - ≥98% , CAS No.1164523-33-4

CAS: 1164523-33-4 Cat. No.: N1023802 Peso molecular: 343.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: (E)-1-(3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• InChIKey: OYCXONLNNCKOQR-BQYQJAHWSA-N
• INCHI: 1S/C18H17NO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11H,1-3H3/b8-7+
• Peso molecular: 343.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Nitrobenzenes Anisoles Aryl ketones Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Styrenes Phenoxy compounds Alkyl aryl ethers Enones Acryloyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Nitrobenzene - Anisole - Benzoyl - Phenol ether - Styrene - Phenoxy compound - Aryl ketone - Methoxybenzene - Nitroaromatic compound - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Organic nitro compound - Ketone - C-nitro compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 343.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 343.106 Da
• Monoisotopic Mass: 343.106 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 474.000
• 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