3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine

C27H39FN2O — CID 139779121

IUPAC3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
SMILESCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCC)cc3F)nn2)CC1
InChIInChI=1S/C27H39FN2O/c1-3-5-7-8-21-9-11-22(12-10-21)13-14-23-15-18-27(30-29-23)25-17-16-24(20-26(25)28)31-19-6-4-2/h15-18,20-22H,3-14,19H2,1-2H3
InChIKeyLNVCNYAMZXUBDQ-UHFFFAOYSA-N
MW426.62 g/mol
LogP7.78
Rot. Bonds12

About 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine

3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine (PubChem CID 139779121) has the molecular formula C27H39FN2O and a molecular weight of 426.62 g/mol. Its IUPAC name is 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine.

Molecular Properties

Compound Name3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
PubChem CID139779121
Molecular FormulaC27H39FN2O
Molecular Weight426.62 g/mol
Exact Mass426.30
IUPAC Name3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
SMILESCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCC)cc3F)nn2)CC1
InChIInChI=1S/C27H39FN2O/c1-3-5-7-8-21-9-11-22(12-10-21)13-14-23-15-18-27(30-29-23)25-17-16-24(20-26(25)28)31-19-6-4-2/h15-18,20-22H,3-14,19H2,1-2H3
InChIKeyLNVCNYAMZXUBDQ-UHFFFAOYSA-N
XLogP7.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 57.78
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-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-(2-fluoro-4-propoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139778926
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778517
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778979
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
CID 139778757
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-(2,3-difluoro-4-methoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778694
3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
CID 139778797
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-(4-butoxy-2,3-difluorophenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778925

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine?
The IUPAC name of 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine (CID 139779121) is 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine.
What is the SMILES notation for 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine?
The canonical SMILES for 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine is CCCCCC1CCC(CCc2ccc(-c3ccc(OCCCC)cc3F)nn2)CC1.
What is the InChIKey of 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine?
The InChIKey is LNVCNYAMZXUBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O/c1-3-5-7-8-21-9-11-22(12-10-21)13-14-23-15-18-27(30-29-23)25-17-16-24(20-26(25)28)31-19-6-4-2/h15-18,20-22H,3-14,19H2,1-2H3.
What are the key properties of 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine?
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine has a molecular weight of 426.62 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine is sourced from PubChem (CID 139779121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).