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

C20H17FN2O2 — CID 71088301

IUPAC3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
SMILESCCC(OC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C20H17FN2O2/c1-3-18(24-2)20-22-19(23-25-20)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13,18H,3H2,1-2H3
InChIKeyABOUUQHZWXWOMQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.37
Rot. Bonds4

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

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole (PubChem CID 71088301) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
PubChem CID71088301
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
SMILESCCC(OC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C20H17FN2O2/c1-3-18(24-2)20-22-19(23-25-20)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13,18H,3H2,1-2H3
InChIKeyABOUUQHZWXWOMQ-UHFFFAOYSA-N
XLogP4.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.37
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

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71618661
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
CID 89262591
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
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
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 71618338
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
N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 172929025
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630
3-[4-(3-fluorophenyl)phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 71088156
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109420
(1R,2R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine;hydrochloride
CID 162768050

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole (CID 71088301) is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole is CCC(OC)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole?
The InChIKey is ABOUUQHZWXWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-3-18(24-2)20-22-19(23-25-20)16-11-9-14(10-12-16)7-8-15-5-4-6-17(21)13-15/h4-6,9-13,18H,3H2,1-2H3.
What are the key properties of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole?
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole has a molecular weight of 336.37 g/mol, XLogP of 4.37, 4 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-(1-methoxypropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71088301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).