1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C22H23N3O6 — CID 55392352

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1C(C)C
InChIInChI=1S/C22H23N3O6/c1-13(2)19-10-9-18(11-14(19)3)29-12-20(26)30-15(4)21-23-24-22(31-21)16-5-7-17(8-6-16)25(27)28/h5-11,13,15H,12H2,1-4H3
InChIKeyGAPJRIXLAMUZPG-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.76
Rot. Bonds8

About 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 55392352) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID55392352
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1C(C)C
InChIInChI=1S/C22H23N3O6/c1-13(2)19-10-9-18(11-14(19)3)29-12-20(26)30-15(4)21-23-24-22(31-21)16-5-7-17(8-6-16)25(27)28/h5-11,13,15H,12H2,1-4H3
InChIKeyGAPJRIXLAMUZPG-UHFFFAOYSA-N
XLogP4.76
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.76
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'}

Analyze 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 55392475
[(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] 2-(2-methylphenyl)acetate
CID 8602499
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7628188
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928951
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 55392352) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OC(C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1C(C)C.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is GAPJRIXLAMUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13(2)19-10-9-18(11-14(19)3)29-12-20(26)30-15(4)21-23-24-22(31-21)16-5-7-17(8-6-16)25(27)28/h5-11,13,15H,12H2,1-4H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 425.44 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55392352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).