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

C17H15BrN2O2 — CID 8895415

IUPAC3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C17H15BrN2O2/c1-11-6-7-15(8-12(11)2)21-10-16-19-17(20-22-16)13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3
InChIKeyNNIGBDNYHHXERD-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.69
Rot. Bonds4

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

3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 8895415) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID8895415
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C17H15BrN2O2/c1-11-6-7-15(8-12(11)2)21-10-16-19-17(20-22-16)13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3
InChIKeyNNIGBDNYHHXERD-UHFFFAOYSA-N
XLogP4.69
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
3-(3-fluoro-4-methylphenyl)-5-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86917000
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole (CID 8895415) is 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole is Cc1ccc(OCc2nc(-c3cccc(Br)c3)no2)cc1C.
What is the InChIKey of 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is NNIGBDNYHHXERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-11-6-7-15(8-12(11)2)21-10-16-19-17(20-22-16)13-4-3-5-14(18)9-13/h3-9H,10H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 359.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8895415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).