[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate

C19H17N3O6 — CID 18134974

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C19H17N3O6/c1-3-26-15-10-5-4-8-13(15)18-20-16(28-21-18)11-27-19(23)14-9-6-7-12(2)17(14)22(24)25/h4-10H,3,11H2,1-2H3
InChIKeyLVNZMYKCCLMUFU-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.71
Rot. Bonds7

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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate (PubChem CID 18134974) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
PubChem CID18134974
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C19H17N3O6/c1-3-26-15-10-5-4-8-13(15)18-20-16(28-21-18)11-27-19(23)14-9-6-7-12(2)17(14)22(24)25/h4-10H,3,11H2,1-2H3
InChIKeyLVNZMYKCCLMUFU-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 32740004
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(diethylamino)-5-nitrobenzoate
CID 18268466
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 8522473
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate (CID 18134974) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate is CCOc1ccccc1-c1noc(COC(=O)c2cccc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate?
The InChIKey is LVNZMYKCCLMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-3-26-15-10-5-4-8-13(15)18-20-16(28-21-18)11-27-19(23)14-9-6-7-12(2)17(14)22(24)25/h4-10H,3,11H2,1-2H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate has a molecular weight of 383.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 18134974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).