3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole

C21H17FN2O2 — CID 71618338

IUPAC3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESFc1cccc(C#Cc2ccc(-c3noc(C4CCOCC4)n3)cc2)c1
InChIInChI=1S/C21H17FN2O2/c22-19-3-1-2-16(14-19)5-4-15-6-8-17(9-7-15)20-23-21(26-24-20)18-10-12-25-13-11-18/h1-3,6-9,14,18H,10-13H2
InChIKeyIKWQEJQIJODQPF-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.17
Rot. Bonds2

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

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 71618338) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID71618338
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESFc1cccc(C#Cc2ccc(-c3noc(C4CCOCC4)n3)cc2)c1
InChIInChI=1S/C21H17FN2O2/c22-19-3-1-2-16(14-19)5-4-15-6-8-17(9-7-15)20-23-21(26-24-20)18-10-12-25-13-11-18/h1-3,6-9,14,18H,10-13H2
InChIKeyIKWQEJQIJODQPF-UHFFFAOYSA-N
XLogP4.17
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
(3-fluorophenyl)-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]methanone
CID 91920028
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
3-(3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole;hydrochloride
CID 22248505
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348552
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681
4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(3-fluorophenyl)benzamide
CID 50767516
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
CID 89262591
2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide
CID 171717214
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71856405
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 53033606

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 71618338) is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole is Fc1cccc(C#Cc2ccc(-c3noc(C4CCOCC4)n3)cc2)c1.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is IKWQEJQIJODQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-19-3-1-2-16(14-19)5-4-15-6-8-17(9-7-15)20-23-21(26-24-20)18-10-12-25-13-11-18/h1-3,6-9,14,18H,10-13H2.
What are the key properties of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 348.38 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 71618338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).