(E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one , CAS No.1058212-10-4

CAS: 1058212-10-4 Cat. No.: E1280871 Peso molecular: 363.2

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)O)OC
• IUPAC Name: (E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• InChIKey: XMPJKJCKDAWUCH-ZZXKWVIFSA-N
• INCHI: 1S/C17H15BrO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3/b6-3+
• Peso molecular: 363.2

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: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds P-bromophenols Anisoles Aryl ketones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous acids Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - 4-halophenol - 4-bromophenol - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Phenol - Bromobenzene - Alkyl aryl ether - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Vinylogous acid - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ether - Organooxygen compound - Organohalogen compound - Organobromide - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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: 363.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 362.015 Da
• Monoisotopic Mass: 362.015 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 398.000
• 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