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

C19H15FN2O2 — CID 71088056

IUPAC3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C19H15FN2O2/c1-13(23-2)19-21-18(22-24-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15/h3-5,8-13H,1-2H3
InChIKeyPYZYWKGEZUWMKY-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.98
Rot. Bonds3

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

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 71088056) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
PubChem CID71088056
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C19H15FN2O2/c1-13(23-2)19-21-18(22-24-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15/h3-5,8-13H,1-2H3
InChIKeyPYZYWKGEZUWMKY-UHFFFAOYSA-N
XLogP3.98
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.98
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-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
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
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
5-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-2-carboximidamide;3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole;2-methoxypropanoic acid;hydrochloride
CID 172937688
3-[4-(3-fluorophenyl)phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 71088156
3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 115619586
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 71618338
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
(1R,2R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine;hydrochloride
CID 162768050
N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole
CID 71618661

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole (CID 71088056) is 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole is COC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.
What is the InChIKey of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is PYZYWKGEZUWMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2/c1-13(23-2)19-21-18(22-24-19)16-10-8-14(9-11-16)6-7-15-4-3-5-17(20)12-15/h3-5,8-13H,1-2H3.
What are the key properties of 3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole?
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 322.34 g/mol, XLogP of 3.98, 3 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-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71088056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).