5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C16H11FN4O5 — CID 155924554

IUPAC5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CCc2nc(-c3ccc(F)cc3)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O5/c17-12-4-2-11(3-5-12)16-18-15(26-19-16)6-1-10-7-13(20(22)23)9-14(8-10)21(24)25/h2-5,7-9H,1,6H2
InChIKeyKGRTXYULBUGXSG-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.48
Rot. Bonds6

About 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 155924554) has the molecular formula C16H11FN4O5 and a molecular weight of 358.29 g/mol. Its IUPAC name is 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID155924554
Molecular FormulaC16H11FN4O5
Molecular Weight358.29 g/mol
Exact Mass358.07
IUPAC Name5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CCc2nc(-c3ccc(F)cc3)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11FN4O5/c17-12-4-2-11(3-5-12)16-18-15(26-19-16)6-1-10-7-13(20(22)23)9-14(8-10)21(24)25/h2-5,7-9H,1,6H2
InChIKeyKGRTXYULBUGXSG-UHFFFAOYSA-N
XLogP3.48
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
CID 155924553
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35185002
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 55877491
4-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323565
3-(4-fluorophenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
CID 40676082
5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 155925583
3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
CID 133465155
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 155924554) is 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(CCc2nc(-c3ccc(F)cc3)no2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is KGRTXYULBUGXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O5/c17-12-4-2-11(3-5-12)16-18-15(26-19-16)6-1-10-7-13(20(22)23)9-14(8-10)21(24)25/h2-5,7-9H,1,6H2.
What are the key properties of 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 358.29 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155924554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).