TRANS-3-METHYLCHALCONE , CAS No.16619-29-7

CAS: 16619-29-7 Cat. No.: T167773 Formula: C₁₆H₁₄O Peso molecolare: 222.289 Numero EC: 653-579-2 PubChem CID: 6162622

Synonyms

16619-29-7|(2E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one|1-Phenyl-3-(m-tolyl)prop-2-en-1-one|CHEMBL2430043|(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one|3-(3-METHYLPHENYL)-1-PHENYL-PROP-2-EN-1-ONE|trans-3-METHYL CHALCONE|22966-04-7|TRANS-3-METHYLCHALCO

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

16619-29-7 | (2E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one | 1-Phenyl-3-(m-tolyl)prop-2-en-1-one | CHEMBL2430043 | (E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one | 3-(3-METHYLPHENYL)-1-PHENYL-PROP-2-EN-1-ONE | trans-3-METHYL CHALCONE | 22966-04-7 | TRANS-3-METHYLCHALCO

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CC1=CC(=CC=C1)C=CC(=O)C2=CC=CC=C2
• IUPAC Name: (E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one
• InChIKey: VQLMDARIPJTTAH-ZHACJKMWSA-N
• INCHI: 1S/C16H14O/c1-13-6-5-7-14(12-13)10-11-16(17)15-8-3-2-4-9-15/h2-12H,1H3/b11-10+
• Isomeri SMILES: CC1=CC(=CC=C1)/C=C/C(=O)C2=CC=CC=C2
• PubChem CID: 6162622
• Peso molecolare: 222.289

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Styrenes Benzoyl derivatives Aryl ketones Toluenes Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Benzoyl - Styrene - Aryl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (umani)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 222.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 222.104 Da
• Monoisotopic Mass: 222.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• 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