methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C11H9FN2O3 — CID 172533149

IUPACmethyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(C)no2)cc1F
InChIInChI=1S/C11H9FN2O3/c1-6-13-10(17-14-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3
InChIKeyWBWSGLGTQZKNII-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 172533149) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID172533149
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(C)no2)cc1F
InChIInChI=1S/C11H9FN2O3/c1-6-13-10(17-14-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3
InChIKeyWBWSGLGTQZKNII-UHFFFAOYSA-N
XLogP1.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 67528201
methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 67528801
methyl 2-fluoro-4-(4-methyl-1,3-thiazol-2-yl)benzoate
CID 172532469
methyl 2-fluoro-4-(2-methylpyrazol-3-yl)benzoate
CID 135274935
methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 67528999
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate
CID 165486349
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 172533149) is methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is COC(=O)c1ccc(-c2nc(C)no2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is WBWSGLGTQZKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-6-13-10(17-14-6)7-3-4-8(9(12)5-7)11(15)16-2/h3-5H,1-2H3.
What are the key properties of methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 236.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 172533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).