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3-(4-Bromophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole - 98%, high purity , CAS No.331989-76-5
Basic Description
Synonyms
3-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole | 331989-76-5 | CHEMBL3752087 | DTXSID70355034 | MFCD01153061 | STK010011 | AKOS000595273 | CCG-199962 | NCGC00340710-01 | BS-22982 | CS-0206320 | AB01332014-02 | A875381 | SR-01000572330 | SR-01000572330-1
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxadiazoles
Intermediate Tree Nodes
1,2,4-oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-oxadiazole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Ether - Oxacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
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.
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-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
INCHI
InChI=1S/C15H11BrN2O2/c1-19-13-8-4-11(5-9-13)15-17-14(18-20-15)10-2-6-12(16)7-3-10/h2-9H,1H3
InChIKey
PWXVKWQJAHTEJE-UHFFFAOYSA-N
Smiles
COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)Br
Isomeric SMILES
COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)Br
Molecular Weight
331.2
Reaxy-Rn
4699747
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4699747&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
331.160 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
330 Da
Monoisotopic Mass
330 Da
Topological Polar Surface Area
48.200 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
302.000
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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