5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C23H28N2O2 — CID 143910337

IUPAC5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C23H28N2O2/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21-24-20(25-27-21)15-8-10-19(26-7)11-9-15/h8-14H,1-7H3
InChIKeyYINKRDSYAYXWJE-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.01
Rot. Bonds3

About 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 143910337) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID143910337
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C23H28N2O2/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21-24-20(25-27-21)15-8-10-19(26-7)11-9-15/h8-14H,1-7H3
InChIKeyYINKRDSYAYXWJE-UHFFFAOYSA-N
XLogP6.01
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
2-bromo-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104937985
3-(4-methoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 16956622
5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 705865
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-(4-methoxyphenyl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 912387
5-(2-bromo-5-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742628
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 20941123
5-(2-bromophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 752271
5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113
4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-phenylaniline
CID 155374553

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 143910337) is 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc1.
What is the InChIKey of 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YINKRDSYAYXWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21-24-20(25-27-21)15-8-10-19(26-7)11-9-15/h8-14H,1-7H3.
What are the key properties of 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 364.49 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butylphenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 143910337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).