[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate

C21H21N3O5 — CID 8925136

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
SMILESCCc1ccc(CCC(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-3-15-4-6-16(7-5-15)8-13-19(25)28-14(2)20-22-23-21(29-20)17-9-11-18(12-10-17)24(26)27/h4-7,9-12,14H,3,8,13H2,1-2H3/t14-/m1/s1
InChIKeyOTJPUJKZPJWVBO-CQSZACIVSA-N
MW395.42 g/mol
LogP4.44
Rot. Bonds8

About [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate (PubChem CID 8925136) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
PubChem CID8925136
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
SMILESCCc1ccc(CCC(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-3-15-4-6-16(7-5-15)8-13-19(25)28-14(2)20-22-23-21(29-20)17-9-11-18(12-10-17)24(26)27/h4-7,9-12,14H,3,8,13H2,1-2H3/t14-/m1/s1
InChIKeyOTJPUJKZPJWVBO-CQSZACIVSA-N
XLogP4.44
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-thiophen-2-ylpropanoate
CID 8601940
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55424913
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate (CID 8925136) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate is CCc1ccc(CCC(=O)O[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate?
The InChIKey is OTJPUJKZPJWVBO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-15-4-6-16(7-5-15)8-13-19(25)28-14(2)20-22-23-21(29-20)17-9-11-18(12-10-17)24(26)27/h4-7,9-12,14H,3,8,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate has a molecular weight of 395.42 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate is sourced from PubChem (CID 8925136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).