2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

C25H28F3NO2S — CID 71109821

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C25H28F3NO2S/c1-4-17-10-15(3)11-18(5-2)23(17)24-20(30)12-16(13-21(24)31)8-9-32-22-7-6-19(14-29-22)25(26,27)28/h6-7,10-11,14,16,30H,4-5,8-9,12-13H2,1-3H3
InChIKeyZUWHTYNZQXTXOZ-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.96
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 71109821) has the molecular formula C25H28F3NO2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
PubChem CID71109821
Molecular FormulaC25H28F3NO2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C25H28F3NO2S/c1-4-17-10-15(3)11-18(5-2)23(17)24-20(30)12-16(13-21(24)31)8-9-32-22-7-6-19(14-29-22)25(26,27)28/h6-7,10-11,14,16,30H,4-5,8-9,12-13H2,1-3H3
InChIKeyZUWHTYNZQXTXOZ-UHFFFAOYSA-N
XLogP6.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (CID 71109821) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The InChIKey is ZUWHTYNZQXTXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2S/c1-4-17-10-15(3)11-18(5-2)23(17)24-20(30)12-16(13-21(24)31)8-9-32-22-7-6-19(14-29-22)25(26,27)28/h6-7,10-11,14,16,30H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 463.57 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).