3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine

C30H45FN2O — CID 139778897

IUPAC3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)cc3F)nn2)CC1
InChIInChI=1S/C30H45FN2O/c1-3-5-7-8-9-11-24-12-14-25(15-13-24)16-17-26-18-21-30(33-32-26)28-20-19-27(23-29(28)31)34-22-10-6-4-2/h18-21,23-25H,3-17,22H2,1-2H3
InChIKeySMFCMLUAQIGYNW-UHFFFAOYSA-N
MW468.70 g/mol
LogP8.95
Rot. Bonds15

About 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine

3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine (PubChem CID 139778897) has the molecular formula C30H45FN2O and a molecular weight of 468.70 g/mol. Its IUPAC name is 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine.

Molecular Properties

Compound Name3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
PubChem CID139778897
Molecular FormulaC30H45FN2O
Molecular Weight468.70 g/mol
Exact Mass468.35
IUPAC Name3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)cc3F)nn2)CC1
InChIInChI=1S/C30H45FN2O/c1-3-5-7-8-9-11-24-12-14-25(15-13-24)16-17-26-18-21-30(33-32-26)28-20-19-27(23-29(28)31)34-22-10-6-4-2/h18-21,23-25H,3-17,22H2,1-2H3
InChIKeySMFCMLUAQIGYNW-UHFFFAOYSA-N
XLogP8.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 58.95
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-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121
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-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
CID 139778757
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
2-(2-fluoro-4-heptoxyphenyl)-5-(4-nonylcyclohexyl)pyridine
CID 19101182
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine?
The IUPAC name of 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine (CID 139778897) is 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine.
What is the SMILES notation for 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine?
The canonical SMILES for 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(OCCCCC)cc3F)nn2)CC1.
What is the InChIKey of 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine?
The InChIKey is SMFCMLUAQIGYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN2O/c1-3-5-7-8-9-11-24-12-14-25(15-13-24)16-17-26-18-21-30(33-32-26)28-20-19-27(23-29(28)31)34-22-10-6-4-2/h18-21,23-25H,3-17,22H2,1-2H3.
What are the key properties of 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine?
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine has a molecular weight of 468.70 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine is sourced from PubChem (CID 139778897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).