3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine

C29H43FN2O — CID 139778675

IUPAC3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)nn1
InChIInChI=1S/C29H43FN2O/c1-3-5-7-8-9-21-33-29-20-19-28(31-32-29)26-18-17-25(27(30)22-26)16-15-24-13-11-23(12-14-24)10-6-4-2/h17-20,22-24H,3-16,21H2,1-2H3
InChIKeyFSKYLGNGUHYPEF-UHFFFAOYSA-N
MW454.67 g/mol
LogP8.56
Rot. Bonds14

About 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine

3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine (PubChem CID 139778675) has the molecular formula C29H43FN2O and a molecular weight of 454.67 g/mol. Its IUPAC name is 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine.

Molecular Properties

Compound Name3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
PubChem CID139778675
Molecular FormulaC29H43FN2O
Molecular Weight454.67 g/mol
Exact Mass454.34
IUPAC Name3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)nn1
InChIInChI=1S/C29H43FN2O/c1-3-5-7-8-9-21-33-29-20-19-28(31-32-29)26-18-17-25(27(30)22-26)16-15-24-13-11-23(12-14-24)10-6-4-2/h17-20,22-24H,3-16,21H2,1-2H3
InChIKeyFSKYLGNGUHYPEF-UHFFFAOYSA-N
XLogP8.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 58.56
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-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779031
3-[4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorophenyl]-6-pentoxypyridazine
CID 67787145
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139778945
3-[2-(4-butylcyclohexyl)ethyl]-6-(3-fluoro-4-pentylphenyl)pyridazine
CID 139778699
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-methoxypyridazine
CID 139778818
3-(3-fluoro-4-propylphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139779136
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine?
The IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine (CID 139778675) is 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine.
What is the SMILES notation for 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine?
The canonical SMILES for 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine is CCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2)nn1.
What is the InChIKey of 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine?
The InChIKey is FSKYLGNGUHYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FN2O/c1-3-5-7-8-9-21-33-29-20-19-28(31-32-29)26-18-17-25(27(30)22-26)16-15-24-13-11-23(12-14-24)10-6-4-2/h17-20,22-24H,3-16,21H2,1-2H3.
What are the key properties of 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine?
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine has a molecular weight of 454.67 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine is sourced from PubChem (CID 139778675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).