2,3-Dimethoxy-2'-hydroxychalcone , CAS No.42220-80-4

CAS: 42220-80-4 Cat. No.: D1326194 PubChem CID: 6296545

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Specifications

保管条件

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アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: COC1=CC=CC(=C1OC)C=CC(=O)C2=CC=CC=C2O
• IUPAC Name: (E)-3-(2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• InChIKey: HKKXNGSRSNONCJ-ZHACJKMWSA-N
• INCHI: 1S/C17H16O4/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11,18H,1-2H3/b11-10+
• 異性体SMILES: COC1=CC=CC(=C1OC)/C=C/C(=O)C2=CC=CC=C2O
• PubChem CID: 6296545

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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 Anisoles Aryl ketones Benzoyl derivatives Styrenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Acryloyl compounds Enones Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Methoxybenzene - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Ether - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 284.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 284.105 Da
• Monoisotopic Mass: 284.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 366.000
• 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