3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid

C18H15FN2O3 — CID 158434613

IUPAC3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C)c(F)c(-c2nc(-c3cccc(C(=O)O)c3C)no2)c1
InChIInChI=1S/C18H15FN2O3/c1-9-7-10(2)15(19)14(8-9)17-20-16(21-24-17)12-5-4-6-13(11(12)3)18(22)23/h4-8H,1-3H3,(H,22,23)
InChIKeyHCBOLTFOOBQPNX-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.17
Rot. Bonds3

About 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid

3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (PubChem CID 158434613) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
PubChem CID158434613
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C)c(F)c(-c2nc(-c3cccc(C(=O)O)c3C)no2)c1
InChIInChI=1S/C18H15FN2O3/c1-9-7-10(2)15(19)14(8-9)17-20-16(21-24-17)12-5-4-6-13(11(12)3)18(22)23/h4-8H,1-3H3,(H,22,23)
InChIKeyHCBOLTFOOBQPNX-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

3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,5-dimethylbenzoic acid
CID 159884512
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
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
3-[5-(2-fluoro-4,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159239301
5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 161472595
5-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 157484513
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158213305
3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
CID 160769875
5-[5-(2-fluoro-3,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158480823
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159928257
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (CID 158434613) is 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid is Cc1cc(C)c(F)c(-c2nc(-c3cccc(C(=O)O)c3C)no2)c1.
What is the InChIKey of 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
The InChIKey is HCBOLTFOOBQPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-9-7-10(2)15(19)14(8-9)17-20-16(21-24-17)12-5-4-6-13(11(12)3)18(22)23/h4-8H,1-3H3,(H,22,23).
What are the key properties of 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic 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 3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).