(2E)-1-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one - ≥98% , CAS No.1193360-16-5

CAS: 1193360-16-5 Cat. No.: E1002525 Peso molecular: 313.300

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(=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])OC
• IUPAC Name: (E)-1-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: ITRAGDODVWDDEE-RMKNXTFCSA-N
• INCHI: 1S/C17H15NO5/c1-22-14-7-8-15(17(11-14)23-2)16(19)9-6-12-4-3-5-13(10-12)18(20)21/h3-11H,1-2H3/b9-6+
• Peso molecular: 313.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Cinnamic acids and derivatives Dimethoxybenzenes Nitrobenzenes Anisoles Aryl ketones Benzoyl derivatives Styrenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Cinnamic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Nitrobenzene - Benzoyl - Methoxybenzene - Nitroaromatic compound - Phenoxy compound - Aryl ketone - Phenol ether - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Organic nitro compound - Ketone - C-nitro compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: 313.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 313.095 Da
• Monoisotopic Mass: 313.095 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 445.000
• 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