3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine

C27H40N2O — CID 15085080

IUPAC3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2)nn1
InChIInChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-27-20-19-26(28-29-27)25-17-15-24(16-18-25)14-13-23-11-9-22(4-2)10-12-23/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyDKVXCDAEJHMORP-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.64
Rot. Bonds12

About 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine

3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine (PubChem CID 15085080) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine.

Molecular Properties

Compound Name3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
PubChem CID15085080
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2)nn1
InChIInChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-27-20-19-26(28-29-27)25-17-15-24(16-18-25)14-13-23-11-9-22(4-2)10-12-23/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyDKVXCDAEJHMORP-UHFFFAOYSA-N
XLogP7.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.64
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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Related Compounds

3-[4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorophenyl]-6-pentoxypyridazine
CID 67787145
3-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-6-methoxypyridazine
CID 139778550
3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
CID 139778846
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
CID 139778675
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779031
3-heptyl-6-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]pyridazine
CID 139778532
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexoxyphenyl)pyridazine
CID 139778798
3-[2-(4-hexylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778801
3-[2-(4-butylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778747

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine?
The IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine (CID 15085080) is 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine.
What is the SMILES notation for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine?
The canonical SMILES for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine is CCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2)nn1.
What is the InChIKey of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine?
The InChIKey is DKVXCDAEJHMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-27-20-19-26(28-29-27)25-17-15-24(16-18-25)14-13-23-11-9-22(4-2)10-12-23/h15-20,22-23H,3-14,21H2,1-2H3.
What are the key properties of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine?
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine has a molecular weight of 408.63 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine is sourced from PubChem (CID 15085080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).