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

C18H16BrN3O5 — CID 46352383

IUPAC1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccc(Br)cc1C1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O
InChIInChI=1S/C18H16BrN3O5/c1-3-26-16-9-6-13(19)10-15(16)18-21(11(2)23)20-17(27-18)12-4-7-14(8-5-12)22(24)25/h4-10,18H,3H2,1-2H3
InChIKeyCWCVOFLHXRJPJM-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.00
Rot. Bonds5

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

1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 46352383) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID46352383
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Name1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCCOc1ccc(Br)cc1C1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O
InChIInChI=1S/C18H16BrN3O5/c1-3-26-16-9-6-13(19)10-15(16)18-21(11(2)23)20-17(27-18)12-4-7-14(8-5-12)22(24)25/h4-10,18H,3H2,1-2H3
InChIKeyCWCVOFLHXRJPJM-UHFFFAOYSA-N
XLogP4.00
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.00
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

[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459
1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063947
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 40772003
1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10907559
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052579
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
1-[(2S)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288027
[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222639
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 46352383) is 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CCOc1ccc(Br)cc1C1OC(c2ccc([N+](=O)[O-])cc2)=NN1C(C)=O.
What is the InChIKey of 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is CWCVOFLHXRJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-3-26-16-9-6-13(19)10-15(16)18-21(11(2)23)20-17(27-18)12-4-7-14(8-5-12)22(24)25/h4-10,18H,3H2,1-2H3.
What are the key properties of 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 434.25 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 46352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).