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

C17H14FN3O4 — CID 53052650

IUPAC1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-5-9-15(10-6-13)21(23)24)25-16(19-20)12-3-7-14(18)8-4-12/h3-10H,1-2H3
InChIKeyAPEJJOGYEXGOIU-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.15
Rot. Bonds3

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

1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53052650) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53052650
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(F)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-5-9-15(10-6-13)21(23)24)25-16(19-20)12-3-7-14(18)8-4-12/h3-10H,1-2H3
InChIKeyAPEJJOGYEXGOIU-UHFFFAOYSA-N
XLogP3.15
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 53052650) is 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(F)cc2)OC1(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is APEJJOGYEXGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-5-9-15(10-6-13)21(23)24)25-16(19-20)12-3-7-14(18)8-4-12/h3-10H,1-2H3.
What are the key properties of 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 343.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53052650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).