3-(4-heptoxyphenyl)-6-hexylpyridazine

C23H34N2O — CID 19103408

IUPAC3-(4-heptoxyphenyl)-6-hexylpyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCCCCC)nn2)cc1
InChIInChI=1S/C23H34N2O/c1-3-5-7-9-11-19-26-22-16-13-20(14-17-22)23-18-15-21(24-25-23)12-10-8-6-4-2/h13-18H,3-12,19H2,1-2H3
InChIKeyVDIYJVWLUCANFY-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.62
Rot. Bonds13

About 3-(4-heptoxyphenyl)-6-hexylpyridazine

3-(4-heptoxyphenyl)-6-hexylpyridazine (PubChem CID 19103408) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-6-hexylpyridazine.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-6-hexylpyridazine
PubChem CID19103408
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name3-(4-heptoxyphenyl)-6-hexylpyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCCCCC)nn2)cc1
InChIInChI=1S/C23H34N2O/c1-3-5-7-9-11-19-26-22-16-13-20(14-17-22)23-18-15-21(24-25-23)12-10-8-6-4-2/h13-18H,3-12,19H2,1-2H3
InChIKeyVDIYJVWLUCANFY-UHFFFAOYSA-N
XLogP6.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-6-hexylpyridazine?
The IUPAC name of 3-(4-heptoxyphenyl)-6-hexylpyridazine (CID 19103408) is 3-(4-heptoxyphenyl)-6-hexylpyridazine.
What is the SMILES notation for 3-(4-heptoxyphenyl)-6-hexylpyridazine?
The canonical SMILES for 3-(4-heptoxyphenyl)-6-hexylpyridazine is CCCCCCCOc1ccc(-c2ccc(CCCCCC)nn2)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-6-hexylpyridazine?
The InChIKey is VDIYJVWLUCANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-3-5-7-9-11-19-26-22-16-13-20(14-17-22)23-18-15-21(24-25-23)12-10-8-6-4-2/h13-18H,3-12,19H2,1-2H3.
What are the key properties of 3-(4-heptoxyphenyl)-6-hexylpyridazine?
3-(4-heptoxyphenyl)-6-hexylpyridazine has a molecular weight of 354.54 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-6-hexylpyridazine is sourced from PubChem (CID 19103408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).