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

C19H17FN2O3 — CID 159928257

IUPAC3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc(-c3c(C)ccc(C(=O)O)c3C)no2)c1F
InChIInChI=1S/C19H17FN2O3/c1-9-7-8-13(19(23)24)12(4)14(9)17-21-18(25-22-17)15-10(2)5-6-11(3)16(15)20/h5-8H,1-4H3,(H,23,24)
InChIKeyNZHMMCFBRLPAAI-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.47
Rot. Bonds3

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

3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid (PubChem CID 159928257) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
PubChem CID159928257
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc(-c3c(C)ccc(C(=O)O)c3C)no2)c1F
InChIInChI=1S/C19H17FN2O3/c1-9-7-8-13(19(23)24)12(4)14(9)17-21-18(25-22-17)15-10(2)5-6-11(3)16(15)20/h5-8H,1-4H3,(H,23,24)
InChIKeyNZHMMCFBRLPAAI-UHFFFAOYSA-N
XLogP4.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-fluoro-4,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159239301
3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
CID 160769875
5-[5-(2-fluoro-3,4,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 161019013
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 161472595
5-[5-(2-fluoro-3,4,5-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 158480823
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-methylbenzoic acid
CID 158434613
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
3-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,5-dimethylbenzoic acid
CID 159884512
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588
2,3-dimethylterephthalic acid
CID 158313107

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid (CID 159928257) is 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid is Cc1ccc(C)c(-c2nc(-c3c(C)ccc(C(=O)O)c3C)no2)c1F.
What is the InChIKey of 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
The InChIKey is NZHMMCFBRLPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-9-7-8-13(19(23)24)12(4)14(9)17-21-18(25-22-17)15-10(2)5-6-11(3)16(15)20/h5-8H,1-4H3,(H,23,24).
What are the key properties of 3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid?
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid has a molecular weight of 340.35 g/mol, XLogP of 4.47, 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-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 159928257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).