3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine

C26H24N2O2 — CID 19984891

IUPAC3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCC)cc3)nn2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-19-29-25-15-7-21(8-16-25)5-11-23-13-14-24(28-27-23)12-6-22-9-17-26(18-10-22)30-20-4-2/h7-10,13-18H,3-4,19-20H2,1-2H3
InChIKeyFQACXBHHDXSDEP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.85
Rot. Bonds6

About 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine

3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine (PubChem CID 19984891) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine.

Molecular Properties

Compound Name3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
PubChem CID19984891
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
SMILESCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCC)cc3)nn2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-19-29-25-15-7-21(8-16-25)5-11-23-13-14-24(28-27-23)12-6-22-9-17-26(18-10-22)30-20-4-2/h7-10,13-18H,3-4,19-20H2,1-2H3
InChIKeyFQACXBHHDXSDEP-UHFFFAOYSA-N
XLogP4.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
CID 19984855
3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
CID 19983747
3-[2-(4-ethoxyphenyl)ethynyl]-6-propylpyridazine
CID 19984783
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
CID 19984684
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine?
The IUPAC name of 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine (CID 19984891) is 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine.
What is the SMILES notation for 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine?
The canonical SMILES for 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine is CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCC)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine?
The InChIKey is FQACXBHHDXSDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-19-29-25-15-7-21(8-16-25)5-11-23-13-14-24(28-27-23)12-6-22-9-17-26(18-10-22)30-20-4-2/h7-10,13-18H,3-4,19-20H2,1-2H3.
What are the key properties of 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine?
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine has a molecular weight of 396.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine is sourced from PubChem (CID 19984891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).