3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

C21H19N5O6 — CID 43075788

IUPAC3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCCOc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1
InChIInChI=1S/C21H19N5O6/c1-3-31-16-9-7-13(8-10-16)18-22-17(32-24-18)12-25-19(27)21(2,23-20(25)28)14-5-4-6-15(11-14)26(29)30/h4-11H,3,12H2,1-2H3,(H,23,28)
InChIKeyHGUNCDPOPGSMFI-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.01
Rot. Bonds7

About 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 43075788) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
PubChem CID43075788
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCCOc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1
InChIInChI=1S/C21H19N5O6/c1-3-31-16-9-7-13(8-10-16)18-22-17(32-24-18)12-25-19(27)21(2,23-20(25)28)14-5-4-6-15(11-14)26(29)30/h4-11H,3,12H2,1-2H3,(H,23,28)
InChIKeyHGUNCDPOPGSMFI-UHFFFAOYSA-N
XLogP3.01
TPSA140.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075689
5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 43075754
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55604328
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484776
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335
5-(3,4-difluorophenyl)-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 18100275
5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
CID 86992192
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 47037844

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (CID 43075788) is 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is CCOc1ccc(-c2noc(CN3C(=O)NC(C)(c4cccc([N+](=O)[O-])c4)C3=O)n2)cc1.
What is the InChIKey of 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is HGUNCDPOPGSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c1-3-31-16-9-7-13(8-10-16)18-22-17(32-24-18)12-25-19(27)21(2,23-20(25)28)14-5-4-6-15(11-14)26(29)30/h4-11H,3,12H2,1-2H3,(H,23,28).
What are the key properties of 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 437.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 43075788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).