2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one

C24H27F3N2O2S — CID 71110134

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,30H,4-5,8-9,12-13H2,1-3H3
InChIKeyHEHLZQJNMMRJSH-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.36
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 71110134) has the molecular formula C24H27F3N2O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID71110134
Molecular FormulaC24H27F3N2O2S
Molecular Weight464.55 g/mol
Exact Mass464.17
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,30H,4-5,8-9,12-13H2,1-3H3
InChIKeyHEHLZQJNMMRJSH-UHFFFAOYSA-N
XLogP6.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one (CID 71110134) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is HEHLZQJNMMRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S/c1-4-16-10-14(3)11-17(5-2)22(16)23-18(30)12-15(13-19(23)31)8-9-32-21-7-6-20(28-29-21)24(25,26)27/h6-7,10-11,15,30H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 464.55 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71110134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).