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

C20H19FN2O3 — CID 160769875

IUPAC3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C)c(F)c(-c2nc(-c3ccc(C)c(C(=O)O)c3C)no2)c1C
InChIInChI=1S/C20H19FN2O3/c1-9-6-7-14(13(5)15(9)20(24)25)18-22-19(26-23-18)16-12(4)10(2)8-11(3)17(16)21/h6-8H,1-5H3,(H,24,25)
InChIKeyRZEBKCQMIKWSRC-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.78
Rot. Bonds3

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

3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid (PubChem CID 160769875) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
PubChem CID160769875
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C)c(F)c(-c2nc(-c3ccc(C)c(C(=O)O)c3C)no2)c1C
InChIInChI=1S/C20H19FN2O3/c1-9-6-7-14(13(5)15(9)20(24)25)18-22-19(26-23-18)16-12(4)10(2)8-11(3)17(16)21/h6-8H,1-5H3,(H,24,25)
InChIKeyRZEBKCQMIKWSRC-UHFFFAOYSA-N
XLogP4.78
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid with MolForge

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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
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159928257
5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 161472595
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158434613
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158213305
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,5-dimethylbenzoic acid
CID 159884512
5-[5-(2-fluoro-3,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158480823
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158280456
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
CID 158222117
3-[5-(2-fluoro-4,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159239301
2-(2,3,5,6-tetramethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82478867
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 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid?
The IUPAC name of 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid (CID 160769875) is 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid is Cc1cc(C)c(F)c(-c2nc(-c3ccc(C)c(C(=O)O)c3C)no2)c1C.
What is the InChIKey of 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid?
The InChIKey is RZEBKCQMIKWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-9-6-7-14(13(5)15(9)20(24)25)18-22-19(26-23-18)16-12(4)10(2)8-11(3)17(16)21/h6-8H,1-5H3,(H,24,25).
What are the key properties of 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid?
3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid has a molecular weight of 354.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 160769875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).