5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C18H17BrN2O2 — CID 17325291

IUPAC5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3C)no2)c(C)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-11-6-4-5-7-14(11)18-20-17(23-21-18)10-22-16-9-12(2)15(19)8-13(16)3/h4-9H,10H2,1-3H3
InChIKeyRYKNSIYYWJSFBY-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.00
Rot. Bonds4

About 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 17325291) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID17325291
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3C)no2)c(C)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-11-6-4-5-7-14(11)18-20-17(23-21-18)10-22-16-9-12(2)15(19)8-13(16)3/h4-9H,10H2,1-3H3
InChIKeyRYKNSIYYWJSFBY-UHFFFAOYSA-N
XLogP5.00
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 4038085
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
5-[(4-methoxyphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926660
5-[(4-chloro-3-methylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7916308
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029378
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-bromo-2-hydroxybenzoate
CID 8022063
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 131697646
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
5-[(3,5-dimethoxyphenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9355953

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 17325291) is 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccccc3C)no2)c(C)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is RYKNSIYYWJSFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-11-6-4-5-7-14(11)18-20-17(23-21-18)10-22-16-9-12(2)15(19)8-13(16)3/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 373.25 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 17325291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).