[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

C20H17N3O6 — CID 16961818

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N3O6/c1-2-27-17-6-4-3-5-16(17)20-21-18(29-22-20)13-28-19(24)12-9-14-7-10-15(11-8-14)23(25)26/h3-12H,2,13H2,1H3/b12-9+
InChIKeyNUMLGRRUQVZSDL-FMIVXFBMSA-N
MW395.37 g/mol
LogP3.80
Rot. Bonds8

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 16961818) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID16961818
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17N3O6/c1-2-27-17-6-4-3-5-16(17)20-21-18(29-22-20)13-28-19(24)12-9-14-7-10-15(11-8-14)23(25)26/h3-12H,2,13H2,1H3/b12-9+
InChIKeyNUMLGRRUQVZSDL-FMIVXFBMSA-N
XLogP3.80
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 16961818) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is CCOc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NUMLGRRUQVZSDL-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-27-17-6-4-3-5-16(17)20-21-18(29-22-20)13-28-19(24)12-9-14-7-10-15(11-8-14)23(25)26/h3-12H,2,13H2,1H3/b12-9+.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 395.37 g/mol, XLogP of 3.80, 8 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 (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 16961818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).