3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine

C24H32N2O — CID 19983747

IUPAC3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(OCCCC)cc2)nn1
InChIInChI=1S/C24H32N2O/c1-3-5-7-8-9-10-11-22-16-17-23(26-25-22)15-12-21-13-18-24(19-14-21)27-20-6-4-2/h13-14,16-19H,3-11,20H2,1-2H3
InChIKeyLWJSWYCYVYYWRI-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.96
Rot. Bonds11

About 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine

3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine (PubChem CID 19983747) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
PubChem CID19983747
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(OCCCC)cc2)nn1
InChIInChI=1S/C24H32N2O/c1-3-5-7-8-9-10-11-22-16-17-23(26-25-22)15-12-21-13-18-24(19-14-21)27-20-6-4-2/h13-14,16-19H,3-11,20H2,1-2H3
InChIKeyLWJSWYCYVYYWRI-UHFFFAOYSA-N
XLogP5.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
CID 19984684
3-[2-(4-ethoxyphenyl)ethynyl]-6-propylpyridazine
CID 19984783
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
CID 19984855
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine
CID 54372193
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine?
The IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine (CID 19983747) is 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine?
The canonical SMILES for 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine is CCCCCCCCc1ccc(C#Cc2ccc(OCCCC)cc2)nn1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine?
The InChIKey is LWJSWYCYVYYWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O/c1-3-5-7-8-9-10-11-22-16-17-23(26-25-22)15-12-21-13-18-24(19-14-21)27-20-6-4-2/h13-14,16-19H,3-11,20H2,1-2H3.
What are the key properties of 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine?
3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine has a molecular weight of 364.53 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine is sourced from PubChem (CID 19983747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).