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

CAS: 16619-29-7 Cat. No.: T167773 Formule: C₁₆H₁₄O Poids moléculaire: 222.289 Numéro CE: 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

Synonymes

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

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

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+

Isomères SMILES

CC1=CC(=CC=C1)/C=C/C(=O)C2=CC=CC=C2

PubChem CID

6162622

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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