methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

C16H11FN2O3 — CID 11208732

IUPACmethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O3/c1-21-16(20)11-6-4-5-10(9-11)14-18-15(22-19-14)12-7-2-3-8-13(12)17/h2-9H,1H3
InChIKeyLFJJTHGQRVVGGN-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.33
Rot. Bonds3

About methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 11208732) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID11208732
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C16H11FN2O3/c1-21-16(20)11-6-4-5-10(9-11)14-18-15(22-19-14)12-7-2-3-8-13(12)17/h2-9H,1H3
InChIKeyLFJJTHGQRVVGGN-UHFFFAOYSA-N
XLogP3.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 11208732) is methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.
What is the InChIKey of methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is LFJJTHGQRVVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c1-21-16(20)11-6-4-5-10(9-11)14-18-15(22-19-14)12-7-2-3-8-13(12)17/h2-9H,1H3.
What are the key properties of methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 298.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 11208732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).