3-Chlorochalcone , CAS No.22966-13-8

CAS: 22966-13-8 Cat. No.: C668930 분자식: C₁₅H₁₁ClO 분자량: 242.7 PubChem CID: 5377023

Synonyms

3-Chlorochalcone|m-Chlorochalcone|3-Chlorostyryl phenyl ketone|m-Chlorostyryl phenyl ketone|3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one|2-Propen-1-one, 3-(3-chlorophenyl)-1-phenyl-|Chalcone, 3-chloro-|(2E)-3-(3-Chlorophenyl)-1-phenylprop-2-en-1-one|(E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one|1-Phenyl-3-m-chlorophenyl-propenone|2-(3-CHLOROBENZYLIDENE)ACETOPHENONE|(E)-3-(3-chlorophenyl)-1-phenyl-prop-2-en-1-one|(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one|(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one #

Storage

Room temperature

사양

동의어

3-Chlorochalcone | m-Chlorochalcone | 3-Chlorostyryl phenyl ketone | m-Chlorostyryl phenyl ketone | 3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one | 2-Propen-1-one, 3-(3-chlorophenyl)-1-phenyl- | Chalcone, 3-chloro- | (2E)-3-(3-Chlorophenyl)-1-phenylprop-2-en-1-one | (E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one | 1-Phenyl-3-m-chlorophenyl-p Show more

보관 조건

Room temperature

제품 특성

ALogP

3.7

이름과 식별자

정식 스마일

C1=CC=C(C=C1)C(=O)C=CC2=CC(=CC=C2)Cl

IUPAC Name

(E)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one

InChIKey

XBFMSIZYORSEPA-MDZDMXLPSA-N

INCHI

1S/C15H11ClO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11H/b10-9+

이성체 SMILES

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

PubChem CID

5377023

분자량

242.7

Taxonomic Classification

Taxonomy Tree

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

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

관련 대상(인간)

MAOB Tclin Amine oxidase [flavin-containing] B (2 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 242.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 242.05 Da
• Monoisotopic Mass: 242.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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