4,2',5'-Trimethoxychalcone - ≥98% , CAS No.114021-53-3

CAS: 114021-53-3 Cat. No.: T1236879 PubChem CID: 6299467

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: COC1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)OC)OC
• IUPAC Name: (E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• InChIKey: VRAOKQZJGLVVFP-UXBLZVDNSA-N
• INCHI: 1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-10-17(19)16-12-15(21-2)9-11-18(16)22-3/h4-12H,1-3H3/b10-6+
• SMILES isoméricas: COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)OC)OC
• PubChem CID: 6299467

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Cinnamic acid or derivatives - Dimethoxybenzene - P-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 298.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 298.121 Da
• Monoisotopic Mass: 298.121 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 371.000
• 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