2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C22H16FN3O4 — CID 25256279

IUPAC2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ncccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C
InChIInChI=1S/C22H16FN3O4/c1-12-10-14(6-7-15(12)16-4-3-9-24-21(16)29-2)20-25-19(26-30-20)13-5-8-17(22(27)28)18(23)11-13/h3-11H,1-2H3,(H,27,28)
InChIKeyJUEUUROLBHWZOE-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.62
Rot. Bonds5

About 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 25256279) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID25256279
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ncccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C
InChIInChI=1S/C22H16FN3O4/c1-12-10-14(6-7-15(12)16-4-3-9-24-21(16)29-2)20-25-19(26-30-20)13-5-8-17(22(27)28)18(23)11-13/h3-11H,1-2H3,(H,27,28)
InChIKeyJUEUUROLBHWZOE-UHFFFAOYSA-N
XLogP4.62
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 25256279) is 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is COc1ncccc1-c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1C.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is JUEUUROLBHWZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c1-12-10-14(6-7-15(12)16-4-3-9-24-21(16)29-2)20-25-19(26-30-20)13-5-8-17(22(27)28)18(23)11-13/h3-11H,1-2H3,(H,27,28).
What are the key properties of 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 405.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-methoxy-3-pyridinyl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 25256279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).