3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole

C18H18N2O — CID 23379881

IUPAC3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C18H18N2O/c1-18(2,3)17-19-16(21-20-17)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyCGVNQSKWVWOKEW-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.70
Rot. Bonds2

About 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole

3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole (PubChem CID 23379881) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
PubChem CID23379881
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C18H18N2O/c1-18(2,3)17-19-16(21-20-17)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyCGVNQSKWVWOKEW-UHFFFAOYSA-N
XLogP4.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 143176683
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)anilino]ethanol
CID 60837428
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
3-tert-butyl-5-[3-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 155136638
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
2-tert-butyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252344
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732954
3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole
CID 53353034
2-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61326285
3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845600

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole (CID 23379881) is 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole?
The InChIKey is CGVNQSKWVWOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-18(2,3)17-19-16(21-20-17)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole has a molecular weight of 278.36 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23379881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).