3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole

C20H21N3O6 — CID 1295817

IUPAC3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc(OCC)c1OCC
InChIInChI=1S/C20H21N3O6/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)20-21-19(22-29-20)13-7-9-15(10-8-13)23(24)25/h7-12H,4-6H2,1-3H3
InChIKeyJVEAEMKSFHLKJY-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.51
Rot. Bonds9

About 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole

3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1295817) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1295817
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc(OCC)c1OCC
InChIInChI=1S/C20H21N3O6/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)20-21-19(22-29-20)13-7-9-15(10-8-13)23(24)25/h7-12H,4-6H2,1-3H3
InChIKeyJVEAEMKSFHLKJY-UHFFFAOYSA-N
XLogP4.51
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.51
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 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole 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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 5303308
3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1091871
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (CID 1295817) is 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is CCOc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc(OCC)c1OCC.
What is the InChIKey of 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is JVEAEMKSFHLKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-4-26-16-11-14(12-17(27-5-2)18(16)28-6-3)20-21-19(22-29-20)13-7-9-15(10-8-13)23(24)25/h7-12H,4-6H2,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 399.40 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1295817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).