2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole

C17H12FN3O2 — CID 162371345

IUPAC2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESC#CCOc1cc(-c2nnc(-c3ccc(C)nc3)o2)ccc1F
InChIInChI=1S/C17H12FN3O2/c1-3-8-22-15-9-12(6-7-14(15)18)16-20-21-17(23-16)13-5-4-11(2)19-10-13/h1,4-7,9-10H,8H2,2H3
InChIKeyBOLDIYGSBSVKGT-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.26
Rot. Bonds4

About 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole

2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole (PubChem CID 162371345) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
PubChem CID162371345
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESC#CCOc1cc(-c2nnc(-c3ccc(C)nc3)o2)ccc1F
InChIInChI=1S/C17H12FN3O2/c1-3-8-22-15-9-12(6-7-14(15)18)16-20-21-17(23-16)13-5-4-11(2)19-10-13/h1,4-7,9-10H,8H2,2H3
InChIKeyBOLDIYGSBSVKGT-UHFFFAOYSA-N
XLogP3.26
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-prop-2-ynoxyphenyl)-5-methylpyrazine
CID 178073277
2-[5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069885
2-(2-chloroethyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 43513255
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
ethyl 5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619393
2-(3,4-diethoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 655421
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9446966
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
2-(3-fluorophenyl)-5-(6-fluoro-3-pyridinyl)-1,3,4-oxadiazole
CID 25009809
2-(1-fluoroethyl)-5-[6-[(6-methyl-3-pyridinyl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 170284073
5-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpyridine
CID 175730479

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole (CID 162371345) is 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole is C#CCOc1cc(-c2nnc(-c3ccc(C)nc3)o2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is BOLDIYGSBSVKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-3-8-22-15-9-12(6-7-14(15)18)16-20-21-17(23-16)13-5-4-11(2)19-10-13/h1,4-7,9-10H,8H2,2H3.
What are the key properties of 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 309.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-prop-2-ynoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162371345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).