5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one

C21H30N2O2 — CID 56942713

IUPAC5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one
SMILESCCCCOc1c(C)nn(C)c(=O)c1-c1c(CC)cc(C)cc1CC
InChIInChI=1S/C21H30N2O2/c1-7-10-11-25-20-15(5)22-23(6)21(24)19(20)18-16(8-2)12-14(4)13-17(18)9-3/h12-13H,7-11H2,1-6H3
InChIKeyZHKZUELJEYGTSR-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds7

About 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one

5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one (PubChem CID 56942713) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one
PubChem CID56942713
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one
SMILESCCCCOc1c(C)nn(C)c(=O)c1-c1c(CC)cc(C)cc1CC
InChIInChI=1S/C21H30N2O2/c1-7-10-11-25-20-15(5)22-23(6)21(24)19(20)18-16(8-2)12-14(4)13-17(18)9-3/h12-13H,7-11H2,1-6H3
InChIKeyZHKZUELJEYGTSR-UHFFFAOYSA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one?
The IUPAC name of 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one (CID 56942713) is 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one is CCCCOc1c(C)nn(C)c(=O)c1-c1c(CC)cc(C)cc1CC.
What is the InChIKey of 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one?
The InChIKey is ZHKZUELJEYGTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-7-10-11-25-20-15(5)22-23(6)21(24)19(20)18-16(8-2)12-14(4)13-17(18)9-3/h12-13H,7-11H2,1-6H3.
What are the key properties of 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one?
5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one has a molecular weight of 342.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-(2,6-diethyl-4-methylphenyl)-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 56942713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).