2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C15H9FN2O3 — CID 121320596

IUPAC2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2noc(-c3ccccc3F)n2)c1[2H]
InChIInChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)/i3D,4D,5D,8D
InChIKeyOOUGLTULBSNHNF-SSYOQSLGSA-N
MW288.27 g/mol
LogP3.24
Rot. Bonds3

About 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121320596) has the molecular formula C15H9FN2O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121320596
Molecular FormulaC15H9FN2O3
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2noc(-c3ccccc3F)n2)c1[2H]
InChIInChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)/i3D,4D,5D,8D
InChIKeyOOUGLTULBSNHNF-SSYOQSLGSA-N
XLogP3.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
5-(2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 53418234
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamic acid
CID 91226224
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 91884623
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966
sodium 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 23705996
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 123369622
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771
6-(2-fluorophenyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 29091420
3-(2-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 131954829

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121320596) is 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is [2H]c1c([2H])c(C(=O)O)c([2H])c(-c2noc(-c3ccccc3F)n2)c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is OOUGLTULBSNHNF-SSYOQSLGSA-N. The full InChI is InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)/i3D,4D,5D,8D.
What are the key properties of 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121320596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).