[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate

C21H21N3O6 — CID 9327949

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H21N3O6/c1-21(2,3)15-6-10-17(11-7-15)28-13-19(25)29-12-18-22-23-20(30-18)14-4-8-16(9-5-14)24(26)27/h4-11H,12-13H2,1-3H3
InChIKeyAUSYPMWXMSKVQN-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.06
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate (PubChem CID 9327949) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
PubChem CID9327949
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H21N3O6/c1-21(2,3)15-6-10-17(11-7-15)28-13-19(25)29-12-18-22-23-20(30-18)14-4-8-16(9-5-14)24(26)27/h4-11H,12-13H2,1-3H3
InChIKeyAUSYPMWXMSKVQN-UHFFFAOYSA-N
XLogP4.06
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 35779425
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477152
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 4855681
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922243
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 35790013

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate (CID 9327949) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate?
The InChIKey is AUSYPMWXMSKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-21(2,3)15-6-10-17(11-7-15)28-13-19(25)29-12-18-22-23-20(30-18)14-4-8-16(9-5-14)24(26)27/h4-11H,12-13H2,1-3H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate has a molecular weight of 411.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 9327949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).