5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid

C18H15FN2O3 — CID 158213305

IUPAC5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2noc(-c3c(C)cccc3F)n2)cc1C(=O)O
InChIInChI=1S/C18H15FN2O3/c1-9-5-4-6-14(19)15(9)17-20-16(21-24-17)12-8-13(18(22)23)11(3)7-10(12)2/h4-8H,1-3H3,(H,22,23)
InChIKeyGCIKZBUZUTUKBJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.17
Rot. Bonds3

About 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid

5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid (PubChem CID 158213305) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
PubChem CID158213305
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2noc(-c3c(C)cccc3F)n2)cc1C(=O)O
InChIInChI=1S/C18H15FN2O3/c1-9-5-4-6-14(19)15(9)17-20-16(21-24-17)12-8-13(18(22)23)11(3)7-10(12)2/h4-8H,1-3H3,(H,22,23)
InChIKeyGCIKZBUZUTUKBJ-UHFFFAOYSA-N
XLogP4.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(2-fluoro-3,4,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 161019013
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158280456
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
CID 117380462
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588
3-[5-(2-fluoro-4,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159239301
3-fluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43443181
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159928257
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158434613
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813512
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
5-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 157484513

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid (CID 158213305) is 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2noc(-c3c(C)cccc3F)n2)cc1C(=O)O.
What is the InChIKey of 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The InChIKey is GCIKZBUZUTUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-9-5-4-6-14(19)15(9)17-20-16(21-24-17)12-8-13(18(22)23)11(3)7-10(12)2/h4-8H,1-3H3,(H,22,23).
What are the key properties of 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid has a molecular weight of 326.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 158213305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).