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

C20H19FN2O3 — CID 161472595

IUPAC5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
SMILESCc1ccc(-c2nc(-c3cc(C(=O)O)c(C)c(C)c3C)no2)c(F)c1C
InChIInChI=1S/C20H19FN2O3/c1-9-6-7-14(17(21)10(9)2)19-22-18(23-26-19)15-8-16(20(24)25)13(5)11(3)12(15)4/h6-8H,1-5H3,(H,24,25)
InChIKeyWDHARJUSRRPMKA-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.78
Rot. Bonds3

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

5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid (PubChem CID 161472595) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid.

Molecular Properties

Compound Name5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
PubChem CID161472595
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
SMILESCc1ccc(-c2nc(-c3cc(C(=O)O)c(C)c(C)c3C)no2)c(F)c1C
InChIInChI=1S/C20H19FN2O3/c1-9-6-7-14(17(21)10(9)2)19-22-18(23-26-19)15-8-16(20(24)25)13(5)11(3)12(15)4/h6-8H,1-5H3,(H,24,25)
InChIKeyWDHARJUSRRPMKA-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 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid with MolForge

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Related Compounds

5-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 157484513
5-[5-(2-fluoro-3,4,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 161019013
3-[5-(2-fluoro-3,5-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
3-[5-(2-fluoro-3,5,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylbenzoic acid
CID 160769875
3-[5-(2-fluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 159928257
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158280456
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
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-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid?
The IUPAC name of 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid (CID 161472595) is 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid.
What is the SMILES notation for 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid?
The canonical SMILES for 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid is Cc1ccc(-c2nc(-c3cc(C(=O)O)c(C)c(C)c3C)no2)c(F)c1C.
What is the InChIKey of 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid?
The InChIKey is WDHARJUSRRPMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-9-6-7-14(17(21)10(9)2)19-22-18(23-26-19)15-8-16(20(24)25)13(5)11(3)12(15)4/h6-8H,1-5H3,(H,24,25).
What are the key properties of 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid?
5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic 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 5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid is sourced from PubChem (CID 161472595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).