4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole

C18H19ClN2O — CID 4694351

IUPAC4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole
SMILESCC(C)(C)N1C(c2ccccc2)=NOC1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c1-18(2,3)21-16(13-7-5-4-6-8-13)20-22-17(21)14-9-11-15(19)12-10-14/h4-12,17H,1-3H3
InChIKeySHTYVXCWVYUPRM-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.83
Rot. Bonds2

About 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole

4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole (PubChem CID 4694351) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole
PubChem CID4694351
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole
SMILESCC(C)(C)N1C(c2ccccc2)=NOC1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c1-18(2,3)21-16(13-7-5-4-6-8-13)20-22-17(21)14-9-11-15(19)12-10-14/h4-12,17H,1-3H3
InChIKeySHTYVXCWVYUPRM-UHFFFAOYSA-N
XLogP4.83
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Dimethyl-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 7113042
4-(1-Adamantyl)-3-phenyl-5-(4-chlorophenyl)-4,5-dihydro-1,2,4-oxadiazole
CID 378746
3-(4-Chlorophenyl)-4,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 12674730
(3,5-Bis(4-chlorophenyl)-4-phenyl-4,5-dihydro-1,2,4-oxadiazole)
CID 71816441
4-(1-Adamantyl)-5-(2,6-dichlorophenyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 379710
4-tert-butyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 15257616
4-tert-butyl-5-(4-methylphenyl)-3-phenyl-5H-1,2,4-oxadiazole
CID 15257620
4-benzyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 12674725
4-(1-Adamantyl)-5-(2,4-dichlorophenyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 378762
4-(1-Adamantyl)-5-(3,4-dichlorophenyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 378763
4-(1-Adamantyl)-5-(3,5-dichlorophenyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 378764
4-chloro-N'-[(2-chloro-6-fluorophenyl)methoxy]-N-(dimethylaminomethylidene)benzenecarboximidamide
CID 9583523

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole?
The IUPAC name of 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole (CID 4694351) is 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole.
What is the SMILES notation for 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole?
The canonical SMILES for 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole is CC(C)(C)N1C(c2ccccc2)=NOC1c1ccc(Cl)cc1.
What is the InChIKey of 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole?
The InChIKey is SHTYVXCWVYUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-18(2,3)21-16(13-7-5-4-6-8-13)20-22-17(21)14-9-11-15(19)12-10-14/h4-12,17H,1-3H3.
What are the key properties of 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole?
4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole has a molecular weight of 314.82 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 4694351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).