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3-(4-Chlorophenyl)-7-hydroxy-4H-chromen-4-one , CAS No.15485-81-1
Basic Description
Synonyms
15485-81-1 | 3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one | 3-(4-chlorophenyl)-7-hydroxychromen-4-one | 3-(4-Chloro-phenyl)-7-hydroxy-chromen-4-one | MFCD00498170 | Cambridge id 6046563 | Oprea1_024709 | Oprea1_031824 | CHEMBL582851 | IFLab1_000395 | SCHEMBL12289059 | DTXSID7
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isoflavonoids
Subclass
Isoflav-2-enes
Intermediate Tree Nodes
Not available
Direct Parent
Isoflavones
Alternative Parents
Hydroxyisoflavonoids Chromones Pyranones and derivatives Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Pyranone - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-(4-chlorophenyl)-7-hydroxychromen-4-one
INCHI
InChI=1S/C15H9ClO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
InChIKey
CAMGISMGOXUYFB-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)Cl
Isomeric SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)Cl
Molecular Weight
272.68
Reaxy-Rn
231527
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=231527&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
272.680 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
272.024 Da
Monoisotopic Mass
272.024 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
385.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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