3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine

C31H47FN2O — CID 139779043

IUPAC3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCCC)nn3)c(F)c2)CC1
InChIInChI=1S/C31H47FN2O/c1-3-5-7-9-10-12-25-13-15-26(16-14-25)17-18-27-19-20-28(29(32)24-27)30-21-22-31(34-33-30)35-23-11-8-6-4-2/h19-22,24-26H,3-18,23H2,1-2H3
InChIKeyHPTGAGLIDCSAMQ-UHFFFAOYSA-N
MW482.73 g/mol
LogP9.34
Rot. Bonds16

About 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine

3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine (PubChem CID 139779043) has the molecular formula C31H47FN2O and a molecular weight of 482.73 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
PubChem CID139779043
Molecular FormulaC31H47FN2O
Molecular Weight482.73 g/mol
Exact Mass482.37
IUPAC Name3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCCC)nn3)c(F)c2)CC1
InChIInChI=1S/C31H47FN2O/c1-3-5-7-9-10-12-25-13-15-26(16-14-25)17-18-27-19-20-28(29(32)24-27)30-21-22-31(34-33-30)35-23-11-8-6-4-2/h19-22,24-26H,3-18,23H2,1-2H3
InChIKeyHPTGAGLIDCSAMQ-UHFFFAOYSA-N
XLogP9.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 59.34
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-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778517
3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
CID 139778797
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778979
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
CID 139778675
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The IUPAC name of 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine (CID 139779043) is 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine.
What is the SMILES notation for 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The canonical SMILES for 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCCC)nn3)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The InChIKey is HPTGAGLIDCSAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN2O/c1-3-5-7-9-10-12-25-13-15-26(16-14-25)17-18-27-19-20-28(29(32)24-27)30-21-22-31(34-33-30)35-23-11-8-6-4-2/h19-22,24-26H,3-18,23H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine has a molecular weight of 482.73 g/mol, XLogP of 9.34, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine is sourced from PubChem (CID 139779043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).