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

C17H15FN2O3 — CID 170268852

IUPACethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NC(c3ccccc3F)ON2)cc1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-19-16(23-20-15)13-5-3-4-6-14(13)18/h3-10,16H,2H2,1H3,(H,19,20)
InChIKeyHWXJKOFSTLRFEA-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.98
Rot. Bonds4

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

ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 170268852) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID170268852
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NC(c3ccccc3F)ON2)cc1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-19-16(23-20-15)13-5-3-4-6-14(13)18/h3-10,16H,2H2,1H3,(H,19,20)
InChIKeyHWXJKOFSTLRFEA-UHFFFAOYSA-N
XLogP2.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate (CID 170268852) is ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate is CCOC(=O)c1ccc(C2=NC(c3ccccc3F)ON2)cc1.
What is the InChIKey of ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is HWXJKOFSTLRFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-19-16(23-20-15)13-5-3-4-6-14(13)18/h3-10,16H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate?
ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 314.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 170268852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).