3-heptoxy-6-(2-octoxyphenyl)pyridazine

C25H38N2O2 — CID 19909321

IUPAC3-heptoxy-6-(2-octoxyphenyl)pyridazine
SMILESCCCCCCCCOc1ccccc1-c1ccc(OCCCCCCC)nn1
InChIInChI=1S/C25H38N2O2/c1-3-5-7-9-11-14-20-28-24-17-13-12-16-22(24)23-18-19-25(27-26-23)29-21-15-10-8-6-4-2/h12-13,16-19H,3-11,14-15,20-21H2,1-2H3
InChIKeyMSXJZHLXECUWPE-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.23
Rot. Bonds16

About 3-heptoxy-6-(2-octoxyphenyl)pyridazine

3-heptoxy-6-(2-octoxyphenyl)pyridazine (PubChem CID 19909321) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 3-heptoxy-6-(2-octoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-heptoxy-6-(2-octoxyphenyl)pyridazine
PubChem CID19909321
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name3-heptoxy-6-(2-octoxyphenyl)pyridazine
SMILESCCCCCCCCOc1ccccc1-c1ccc(OCCCCCCC)nn1
InChIInChI=1S/C25H38N2O2/c1-3-5-7-9-11-14-20-28-24-17-13-12-16-22(24)23-18-19-25(27-26-23)29-21-15-10-8-6-4-2/h12-13,16-19H,3-11,14-15,20-21H2,1-2H3
InChIKeyMSXJZHLXECUWPE-UHFFFAOYSA-N
XLogP7.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.23
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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Related Compounds

3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
3-pentoxy-6-phenylpyridazine
CID 19760650
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
1-octadecoxy-2-phenylbenzene
CID 70983974
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
6-(2-propoxyphenyl)-N-propylpyridazin-3-amine
CID 104663190
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426
3-[2-(2-methylbutoxy)phenyl]-6-octylpyridazine
CID 19909323
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
6-hexoxypyridazin-3-amine
CID 11959089
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-6-(2-octoxyphenyl)pyridazine?
The IUPAC name of 3-heptoxy-6-(2-octoxyphenyl)pyridazine (CID 19909321) is 3-heptoxy-6-(2-octoxyphenyl)pyridazine.
What is the SMILES notation for 3-heptoxy-6-(2-octoxyphenyl)pyridazine?
The canonical SMILES for 3-heptoxy-6-(2-octoxyphenyl)pyridazine is CCCCCCCCOc1ccccc1-c1ccc(OCCCCCCC)nn1.
What is the InChIKey of 3-heptoxy-6-(2-octoxyphenyl)pyridazine?
The InChIKey is MSXJZHLXECUWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-3-5-7-9-11-14-20-28-24-17-13-12-16-22(24)23-18-19-25(27-26-23)29-21-15-10-8-6-4-2/h12-13,16-19H,3-11,14-15,20-21H2,1-2H3.
What are the key properties of 3-heptoxy-6-(2-octoxyphenyl)pyridazine?
3-heptoxy-6-(2-octoxyphenyl)pyridazine has a molecular weight of 398.59 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-6-(2-octoxyphenyl)pyridazine is sourced from PubChem (CID 19909321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).