1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate

C17H13BrFN3O4 — CID 46544339

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(F)cc1Br)c1nc(-c2cccnc2)no1
InChIInChI=1S/C17H13BrFN3O4/c1-10(17-21-16(22-26-17)11-3-2-6-20-8-11)25-15(23)9-24-14-5-4-12(19)7-13(14)18/h2-8,10H,9H2,1H3
InChIKeyVUAPUBPDBVWLFL-UHFFFAOYSA-N
MW422.21 g/mol
LogP3.72
Rot. Bonds6

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 46544339) has the molecular formula C17H13BrFN3O4 and a molecular weight of 422.21 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID46544339
Molecular FormulaC17H13BrFN3O4
Molecular Weight422.21 g/mol
Exact Mass421.01
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(F)cc1Br)c1nc(-c2cccnc2)no1
InChIInChI=1S/C17H13BrFN3O4/c1-10(17-21-16(22-26-17)11-3-2-6-20-8-11)25-15(23)9-24-14-5-4-12(19)7-13(14)18/h2-8,10H,9H2,1H3
InChIKeyVUAPUBPDBVWLFL-UHFFFAOYSA-N
XLogP3.72
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate (CID 46544339) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate is CC(OC(=O)COc1ccc(F)cc1Br)c1nc(-c2cccnc2)no1.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is VUAPUBPDBVWLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O4/c1-10(17-21-16(22-26-17)11-3-2-6-20-8-11)25-15(23)9-24-14-5-4-12(19)7-13(14)18/h2-8,10H,9H2,1H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 422.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 46544339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).