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

C17H14FN3O4 — CID 5296283

IUPAC1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-6-8-14(18)9-7-13)25-16(19-20)12-4-3-5-15(10-12)21(23)24/h3-10H,1-2H3
InChIKeyOSHQHFXJELKXCI-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.15
Rot. Bonds3

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

1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 5296283) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID5296283
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-6-8-14(18)9-7-13)25-16(19-20)12-4-3-5-15(10-12)21(23)24/h3-10H,1-2H3
InChIKeyOSHQHFXJELKXCI-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-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 5296283) is 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is OSHQHFXJELKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-11(22)20-17(2,13-6-8-14(18)9-7-13)25-16(19-20)12-4-3-5-15(10-12)21(23)24/h3-10H,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-fluorophenyl)-2-methyl-5-(3-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-[2-(4-fluorophenyl)-2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 5296283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).