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

C17H14Br2N2O2 — CID 4038085

IUPAC5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)cc1Br
InChIInChI=1S/C17H14Br2N2O2/c1-10-8-15(11(2)7-14(10)19)22-9-16-20-17(21-23-16)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3
InChIKeyHLNQGSHJIJVZFJ-UHFFFAOYSA-N
MW438.12 g/mol
LogP5.46
Rot. Bonds4

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

5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole (PubChem CID 4038085) has the molecular formula C17H14Br2N2O2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
PubChem CID4038085
Molecular FormulaC17H14Br2N2O2
Molecular Weight438.12 g/mol
Exact Mass435.94
IUPAC Name5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)cc1Br
InChIInChI=1S/C17H14Br2N2O2/c1-10-8-15(11(2)7-14(10)19)22-9-16-20-17(21-23-16)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3
InChIKeyHLNQGSHJIJVZFJ-UHFFFAOYSA-N
XLogP5.46
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.12
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 17325291
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
5-[(4-bromo-2-fluorophenoxy)methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 30823965
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
CID 139086057
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole (CID 4038085) is 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccc(Br)cc3)no2)c(C)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole?
The InChIKey is HLNQGSHJIJVZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O2/c1-10-8-15(11(2)7-14(10)19)22-9-16-20-17(21-23-16)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole?
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole has a molecular weight of 438.12 g/mol, XLogP of 5.46, 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-(4-bromophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4038085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).