[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate

C19H17N3O6 — CID 8527861

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H17N3O6/c1-12-4-3-5-13(2)18(12)27-11-17(23)26-10-16-20-21-19(28-16)14-6-8-15(9-7-14)22(24)25/h3-9H,10-11H2,1-2H3
InChIKeyXJCXAKQLSWLXPT-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.38
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8527861) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
PubChem CID8527861
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H17N3O6/c1-12-4-3-5-13(2)18(12)27-11-17(23)26-10-16-20-21-19(28-16)14-6-8-15(9-7-14)22(24)25/h3-9H,10-11H2,1-2H3
InChIKeyXJCXAKQLSWLXPT-UHFFFAOYSA-N
XLogP3.38
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.38
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-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
(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-(4-tert-butylphenoxy)acetate
CID 9327949
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-methylphenoxy)acetate
CID 8704769
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 7663974
(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266347
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065749

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate (CID 8527861) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is XJCXAKQLSWLXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12-4-3-5-13(2)18(12)27-11-17(23)26-10-16-20-21-19(28-16)14-6-8-15(9-7-14)22(24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 383.36 g/mol, XLogP of 3.38, 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-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).