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

C16H13BrN2O2 — CID 583217

IUPAC5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3)no2)ccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-11-9-13(7-8-14(11)17)20-10-15-18-16(19-21-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyILCWLWRQGGVYEA-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.39
Rot. Bonds4

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

5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 583217) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID583217
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccccc3)no2)ccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-11-9-13(7-8-14(11)17)20-10-15-18-16(19-21-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyILCWLWRQGGVYEA-UHFFFAOYSA-N
XLogP4.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
5-[(4-chloro-3-methylphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7916308
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 4038085
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
5-[(3-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 845224
5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 1348356
3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 81300449
5-[(1-ethylpyrazol-4-yl)oxymethyl]-3-phenyl-1,2,4-oxadiazole
CID 99801203

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole (CID 583217) is 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccccc3)no2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is ILCWLWRQGGVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-11-9-13(7-8-14(11)17)20-10-15-18-16(19-21-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole?
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 345.20 g/mol, XLogP of 4.39, 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-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 583217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).