1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C17H15N3O5 — CID 44627778

IUPAC1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)19-17(13-3-7-14(8-4-13)20(22)23)25-16(18-19)12-5-9-15(24-2)10-6-12/h3-10,17H,1-2H3
InChIKeyLYXGBTQPFJRATQ-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.84
Rot. Bonds4

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

1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 44627778) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID44627778
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)19-17(13-3-7-14(8-4-13)20(22)23)25-16(18-19)12-5-9-15(24-2)10-6-12/h3-10,17H,1-2H3
InChIKeyLYXGBTQPFJRATQ-UHFFFAOYSA-N
XLogP2.84
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 44627778) is 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is LYXGBTQPFJRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11(21)19-17(13-3-7-14(8-4-13)20(22)23)25-16(18-19)12-5-9-15(24-2)10-6-12/h3-10,17H,1-2H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 341.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 44627778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).