3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine

C27H40N2O — CID 139778846

IUPAC3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-26-18-14-24(15-19-26)27-20-17-25(28-29-27)16-13-23-11-9-22(4-2)10-12-23/h14-15,17-20,22-23H,3-13,16,21H2,1-2H3
InChIKeyKKUHOQRTZNXINF-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.64
Rot. Bonds12

About 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine

3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine (PubChem CID 139778846) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
PubChem CID139778846
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine
SMILESCCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)cc1
InChIInChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-26-18-14-24(15-19-26)27-20-17-25(28-29-27)16-13-23-11-9-22(4-2)10-12-23/h14-15,17-20,22-23H,3-13,16,21H2,1-2H3
InChIKeyKKUHOQRTZNXINF-UHFFFAOYSA-N
XLogP7.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.64
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-hexoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139779161
3-(4-heptoxyphenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778646
3-(4-butoxyphenyl)-6-[2-(4-propylcyclohexyl)ethyl]pyridazine
CID 139778924
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexoxyphenyl)pyridazine
CID 139778798
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-[2-(4-hexylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778801
3-[2-(4-butylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778747
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080
3-[2-(4-heptylcyclohexyl)ethyl]-6-(4-propylphenyl)pyridazine
CID 139778999
3-(4-hexylphenyl)-6-[2-(4-methylcyclohexyl)ethyl]pyridazine
CID 139778718
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine?
The IUPAC name of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine (CID 139778846) is 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine.
What is the SMILES notation for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine?
The canonical SMILES for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine is CCCCCCCOc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)cc1.
What is the InChIKey of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine?
The InChIKey is KKUHOQRTZNXINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-5-6-7-8-21-30-26-18-14-24(15-19-26)27-20-17-25(28-29-27)16-13-23-11-9-22(4-2)10-12-23/h14-15,17-20,22-23H,3-13,16,21H2,1-2H3.
What are the key properties of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine?
3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine has a molecular weight of 408.63 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(4-heptoxyphenyl)pyridazine is sourced from PubChem (CID 139778846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).