3-(4-octoxyphenyl)-6-octylpyridazine

C26H40N2O — CID 15076909

IUPAC3-(4-octoxyphenyl)-6-octylpyridazine
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)nn2)cc1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-24-18-21-26(28-27-24)23-16-19-25(20-17-23)29-22-14-12-10-8-6-4-2/h16-21H,3-15,22H2,1-2H3
InChIKeySYVATHCFBZXFRL-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.79
Rot. Bonds16

About 3-(4-octoxyphenyl)-6-octylpyridazine

3-(4-octoxyphenyl)-6-octylpyridazine (PubChem CID 15076909) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 3-(4-octoxyphenyl)-6-octylpyridazine.

Molecular Properties

Compound Name3-(4-octoxyphenyl)-6-octylpyridazine
PubChem CID15076909
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name3-(4-octoxyphenyl)-6-octylpyridazine
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)nn2)cc1
InChIInChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-24-18-21-26(28-27-24)23-16-19-25(20-17-23)29-22-14-12-10-8-6-4-2/h16-21H,3-15,22H2,1-2H3
InChIKeySYVATHCFBZXFRL-UHFFFAOYSA-N
XLogP7.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-octoxyphenyl)-6-octylpyridazine 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 3-(4-octoxyphenyl)-6-octylpyridazine?
The IUPAC name of 3-(4-octoxyphenyl)-6-octylpyridazine (CID 15076909) is 3-(4-octoxyphenyl)-6-octylpyridazine.
What is the SMILES notation for 3-(4-octoxyphenyl)-6-octylpyridazine?
The canonical SMILES for 3-(4-octoxyphenyl)-6-octylpyridazine is CCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)nn2)cc1.
What is the InChIKey of 3-(4-octoxyphenyl)-6-octylpyridazine?
The InChIKey is SYVATHCFBZXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-3-5-7-9-11-13-15-24-18-21-26(28-27-24)23-16-19-25(20-17-23)29-22-14-12-10-8-6-4-2/h16-21H,3-15,22H2,1-2H3.
What are the key properties of 3-(4-octoxyphenyl)-6-octylpyridazine?
3-(4-octoxyphenyl)-6-octylpyridazine has a molecular weight of 396.62 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octoxyphenyl)-6-octylpyridazine is sourced from PubChem (CID 15076909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).