3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one , CAS No.2373-93-5

CAS: 2373-93-5 Cat. No.: B1329150 Peso molecular: 282.29 Número EC: 115-183-3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: LBZPKCQXIJFJKS-KRXBUXKQSA-N
• INCHI: 1S/C17H14O4/c1-19-14-6-4-13(5-7-14)15(18)8-2-12-3-9-16-17(10-12)21-11-20-16/h2-10H,11H2,1H3/b8-2+
• Peso molecular: 282.29

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: Benzodioxoles Styrenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Retrochalcone - Benzodioxole - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Acetal - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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: 282.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 282.089 Da
• Monoisotopic Mass: 282.089 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• 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