4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C18H15ClFN3O4 — CID 25256380

IUPAC4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)COc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C18H15ClFN3O4/c1-9(2)8-26-17-13(19)5-11(7-21-17)16-22-15(23-27-16)10-3-4-12(18(24)25)14(20)6-10/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyXTOASNJELPFKEI-UHFFFAOYSA-N
MW391.79 g/mol
LogP4.32
Rot. Bonds6

About 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 25256380) has the molecular formula C18H15ClFN3O4 and a molecular weight of 391.79 g/mol. Its IUPAC name is 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID25256380
Molecular FormulaC18H15ClFN3O4
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)COc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C18H15ClFN3O4/c1-9(2)8-26-17-13(19)5-11(7-21-17)16-22-15(23-27-16)10-3-4-12(18(24)25)14(20)6-10/h3-7,9H,8H2,1-2H3,(H,24,25)
InChIKeyXTOASNJELPFKEI-UHFFFAOYSA-N
XLogP4.32
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 25256380) is 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC(C)COc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl.
What is the InChIKey of 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is XTOASNJELPFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4/c1-9(2)8-26-17-13(19)5-11(7-21-17)16-22-15(23-27-16)10-3-4-12(18(24)25)14(20)6-10/h3-7,9H,8H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 391.79 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 25256380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).