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

C18H17N3O5 — CID 46352238

IUPAC1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccccc1C1=NN(C(C)=O)C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C18H17N3O5/c1-3-25-16-11-7-5-9-14(16)17-19-20(12(2)22)18(26-17)13-8-4-6-10-15(13)21(23)24/h4-11,18H,3H2,1-2H3
InChIKeyUOMNOJCBWYJNBT-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.23
Rot. Bonds5

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

1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 46352238) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID46352238
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccccc1C1=NN(C(C)=O)C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C18H17N3O5/c1-3-25-16-11-7-5-9-14(16)17-19-20(12(2)22)18(26-17)13-8-4-6-10-15(13)21(23)24/h4-11,18H,3H2,1-2H3
InChIKeyUOMNOJCBWYJNBT-UHFFFAOYSA-N
XLogP3.23
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.23
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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Related Compounds

1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063811
1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063817
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352383
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
1-[(2S)-5-naphthalen-1-yl-2-[2-(naphthalen-1-ylmethoxy)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 26984745
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 135624448
1-[(2S)-5-(2-chlorophenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707044
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 46352238) is 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CCOc1ccccc1C1=NN(C(C)=O)C(c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is UOMNOJCBWYJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-3-25-16-11-7-5-9-14(16)17-19-20(12(2)22)18(26-17)13-8-4-6-10-15(13)21(23)24/h4-11,18H,3H2,1-2H3.
What are the key properties of 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 355.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 46352238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).