[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate

C28H32F3NO4S — CID 71110025

IUPAC[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C28H32F3NO4S/c1-5-19-12-17(4)13-20(6-2)25(19)26-22(33)14-18(15-23(26)36-27(34)35-7-3)10-11-37-24-9-8-21(16-32-24)28(29,30)31/h8-9,12-13,16,18H,5-7,10-11,14-15H2,1-4H3
InChIKeyLJIAUAKSKFTKRI-UHFFFAOYSA-N
MW535.63 g/mol
LogP7.58
Rot. Bonds9

About [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate

[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate (PubChem CID 71110025) has the molecular formula C28H32F3NO4S and a molecular weight of 535.63 g/mol. Its IUPAC name is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate
PubChem CID71110025
Molecular FormulaC28H32F3NO4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C28H32F3NO4S/c1-5-19-12-17(4)13-20(6-2)25(19)26-22(33)14-18(15-23(26)36-27(34)35-7-3)10-11-37-24-9-8-21(16-32-24)28(29,30)31/h8-9,12-13,16,18H,5-7,10-11,14-15H2,1-4H3
InChIKeyLJIAUAKSKFTKRI-UHFFFAOYSA-N
XLogP7.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,4,6-Trimethyl-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
CID 893056
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 71109725
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropan-2-yl]cyclohex-2-en-1-one
CID 71109726
[2-(2,6-Diethyl-4-methylphenyl)-3-oxo-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfinylpropan-2-yl]cyclohexen-1-yl] ethyl carbonate
CID 71109820
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109821
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropan-2-yl]cyclohex-2-en-1-one
CID 71109822
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 71109826
2-(2-Ethylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 71109827
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfanylbutan-2-yl]cyclohex-2-en-1-one
CID 71109837
2-(2-Ethylphenyl)-3-hydroxy-5-[1-[5-(trifluoromethyl)pyridin-2-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 71109843
3-Hydroxy-5-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethyl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 71109919
2-(2,6-Diethyl-4-methylphenyl)-5-[2-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 71110027

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate?
The IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate (CID 71110025) is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate.
What is the SMILES notation for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate?
The canonical SMILES for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate?
The InChIKey is LJIAUAKSKFTKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO4S/c1-5-19-12-17(4)13-20(6-2)25(19)26-22(33)14-18(15-23(26)36-27(34)35-7-3)10-11-37-24-9-8-21(16-32-24)28(29,30)31/h8-9,12-13,16,18H,5-7,10-11,14-15H2,1-4H3.
What are the key properties of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate?
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate has a molecular weight of 535.63 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexen-1-yl] ethyl carbonate is sourced from PubChem (CID 71110025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).