Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	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
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
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

3D Structure

Associated Targets(Human)

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

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

Solution Calculators

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Reviews

Canonical Smiles	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+
Isomeric SMILES	C1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)Cl
PubChem CID	5377023
Molecular Weight	242.7

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

Specifications