5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole

C14H17ClN2O2 — CID 78878847

IUPAC5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cc(Cl)ccc1OCc1noc(C(C)(C)C)n1
InChIInChI=1S/C14H17ClN2O2/c1-9-7-10(15)5-6-11(9)18-8-12-16-13(19-17-12)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyUFSRZQGZXNTGGG-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.91
Rot. Bonds3

About 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole

5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 78878847) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID78878847
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1cc(Cl)ccc1OCc1noc(C(C)(C)C)n1
InChIInChI=1S/C14H17ClN2O2/c1-9-7-10(15)5-6-11(9)18-8-12-16-13(19-17-12)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyUFSRZQGZXNTGGG-UHFFFAOYSA-N
XLogP3.91
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dichloro-2-[(4-chloro-2-methylphenoxy)methyl]pyrimidine
CID 82169650
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
(1R)-N-[[3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy]-4-chlorophenyl]methyl]-1-(3-chlorophenyl)ethanamine
CID 24954457
[5-[(4-chloro-2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 62458540
[4-[(4-chloro-2-methylphenoxy)methyl]phenyl]-trimethylsilane
CID 103438613
2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 80656918
(1S)-1-[5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933151
5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82921303
3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 876420
5-[(4-chloro-2-methylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484373
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 110294381

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole (CID 78878847) is 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole is Cc1cc(Cl)ccc1OCc1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is UFSRZQGZXNTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9-7-10(15)5-6-11(9)18-8-12-16-13(19-17-12)14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 280.75 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78878847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).