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

C17H15BrN2O2 — CID 3549434

IUPAC5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3)no2)cc(C)c1Br
InChIInChI=1S/C17H15BrN2O2/c1-11-8-14(9-12(2)16(11)18)21-10-15-19-17(20-22-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyGKLBTJWKPSMHRN-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.69
Rot. Bonds4

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

5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 3549434) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID3549434
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3)no2)cc(C)c1Br
InChIInChI=1S/C17H15BrN2O2/c1-11-8-14(9-12(2)16(11)18)21-10-15-19-17(20-22-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyGKLBTJWKPSMHRN-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-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole
CID 1252381
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
5-[(1-ethylpyrazol-4-yl)oxymethyl]-3-phenyl-1,2,4-oxadiazole
CID 99801203
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
3-phenyl-5-[(2-phenylphenoxy)methyl]-1,2,4-oxadiazole
CID 4795932
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole (CID 3549434) is 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccccc3)no2)cc(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is GKLBTJWKPSMHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-11-8-14(9-12(2)16(11)18)21-10-15-19-17(20-22-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-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 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 3549434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).