3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine

C31H46F2N2O — CID 139778706

IUPAC3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCCCC)CC3)nn2)c(F)c1F
InChIInChI=1S/C31H46F2N2O/c1-3-5-7-9-11-23-36-29-22-20-27(30(32)31(29)33)28-21-19-26(34-35-28)18-17-25-15-13-24(14-16-25)12-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyFPANQRKYRASOME-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.48
Rot. Bonds16

About 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine

3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine (PubChem CID 139778706) has the molecular formula C31H46F2N2O and a molecular weight of 500.72 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine.

Molecular Properties

Compound Name3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
PubChem CID139778706
Molecular FormulaC31H46F2N2O
Molecular Weight500.72 g/mol
Exact Mass500.36
IUPAC Name3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCCCC)CC3)nn2)c(F)c1F
InChIInChI=1S/C31H46F2N2O/c1-3-5-7-9-11-23-36-29-22-20-27(30(32)31(29)33)28-21-19-26(34-35-28)18-17-25-15-13-24(14-16-25)12-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyFPANQRKYRASOME-UHFFFAOYSA-N
XLogP9.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.48
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-methoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778694
3-(4-butoxy-2,3-difluorophenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778925
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 139778778
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
CID 139778733
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexoxyphenyl)pyridazine
CID 139778798
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
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine?
The IUPAC name of 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine (CID 139778706) is 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine.
What is the SMILES notation for 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine?
The canonical SMILES for 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine is CCCCCCCOc1ccc(-c2ccc(CCC3CCC(CCCCCC)CC3)nn2)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine?
The InChIKey is FPANQRKYRASOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2N2O/c1-3-5-7-9-11-23-36-29-22-20-27(30(32)31(29)33)28-21-19-26(34-35-28)18-17-25-15-13-24(14-16-25)12-10-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine?
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine has a molecular weight of 500.72 g/mol, XLogP of 9.48, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine is sourced from PubChem (CID 139778706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).