1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole

C21H29N3O3 — CID 53323630

IUPAC1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole
SMILESCOc1cc(OC)cc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C21H29N3O3/c1-16(2)7-6-8-17(3)9-10-27-15-18-14-24(23-22-18)19-11-20(25-4)13-21(12-19)26-5/h7,9,11-14H,6,8,10,15H2,1-5H3/b17-9+
InChIKeyPQIZORVTRHXHMM-RQZCQDPDSA-N
MW371.48 g/mol
LogP4.49
Rot. Bonds10

About 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole

1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole (PubChem CID 53323630) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole
PubChem CID53323630
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole
SMILESCOc1cc(OC)cc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1
InChIInChI=1S/C21H29N3O3/c1-16(2)7-6-8-17(3)9-10-27-15-18-14-24(23-22-18)19-11-20(25-4)13-21(12-19)26-5/h7,9,11-14H,6,8,10,15H2,1-5H3/b17-9+
InChIKeyPQIZORVTRHXHMM-RQZCQDPDSA-N
XLogP4.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole 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 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole (CID 53323630) is 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole is COc1cc(OC)cc(-n2cc(COC/C=C(\C)CCC=C(C)C)nn2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole?
The InChIKey is PQIZORVTRHXHMM-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16(2)7-6-8-17(3)9-10-27-15-18-14-24(23-22-18)19-11-20(25-4)13-21(12-19)26-5/h7,9,11-14H,6,8,10,15H2,1-5H3/b17-9+.
What are the key properties of 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole?
1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole has a molecular weight of 371.48 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-4-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]triazole is sourced from PubChem (CID 53323630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).