5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde

C21H31N3O5 — CID 174465454

IUPAC5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde
SMILESCCCCCCCCCCCCOC1=NN(c2cccc([N+](=O)[O-])c2)C(C=O)O1
InChIInChI=1S/C21H31N3O5/c1-2-3-4-5-6-7-8-9-10-11-15-28-21-22-23(20(17-25)29-21)18-13-12-14-19(16-18)24(26)27/h12-14,16-17,20H,2-11,15H2,1H3
InChIKeyPMYGVUIIRTWHRU-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.16
Rot. Bonds14

About 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde

5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde (PubChem CID 174465454) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde
PubChem CID174465454
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde
SMILESCCCCCCCCCCCCOC1=NN(c2cccc([N+](=O)[O-])c2)C(C=O)O1
InChIInChI=1S/C21H31N3O5/c1-2-3-4-5-6-7-8-9-10-11-15-28-21-22-23(20(17-25)29-21)18-13-12-14-19(16-18)24(26)27/h12-14,16-17,20H,2-11,15H2,1H3
InChIKeyPMYGVUIIRTWHRU-UHFFFAOYSA-N
XLogP5.16
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde?
The IUPAC name of 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde (CID 174465454) is 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde.
What is the SMILES notation for 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde?
The canonical SMILES for 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde is CCCCCCCCCCCCOC1=NN(c2cccc([N+](=O)[O-])c2)C(C=O)O1.
What is the InChIKey of 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde?
The InChIKey is PMYGVUIIRTWHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-2-3-4-5-6-7-8-9-10-11-15-28-21-22-23(20(17-25)29-21)18-13-12-14-19(16-18)24(26)27/h12-14,16-17,20H,2-11,15H2,1H3.
What are the key properties of 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde?
5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde has a molecular weight of 405.50 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-3-(3-nitrophenyl)-2H-1,3,4-oxadiazole-2-carbaldehyde is sourced from PubChem (CID 174465454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).