5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole

C20H17FN2O — CID 71618210

IUPAC5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C20H17FN2O/c1-20(2,3)19-22-18(23-24-19)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13H,1-3H3
InChIKeyQKSSKPRDTBOUDB-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.57
Rot. Bonds1

About 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole

5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole (PubChem CID 71618210) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
PubChem CID71618210
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C20H17FN2O/c1-20(2,3)19-22-18(23-24-19)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13H,1-3H3
InChIKeyQKSSKPRDTBOUDB-UHFFFAOYSA-N
XLogP4.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 71618338
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
CID 89262591
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenol
CID 135981395
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
3-(3-fluorophenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 59651736
4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267112
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
5-tert-butyl-3-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052926
2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
CID 172952943

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole (CID 71618210) is 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.
What is the InChIKey of 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is QKSSKPRDTBOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-20(2,3)19-22-18(23-24-19)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13H,1-3H3.
What are the key properties of 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 320.37 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71618210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).