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

C26H29F3O2S — CID 71110136

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C26H29F3O2S/c1-4-18-11-16(3)12-19(5-2)24(18)25-22(30)13-17(14-23(25)31)9-10-32-21-8-6-7-20(15-21)26(27,28)29/h6-8,11-12,15,17,30H,4-5,9-10,13-14H2,1-3H3
InChIKeyNAWCXGLJILPBAT-UHFFFAOYSA-N
MW462.58 g/mol
LogP7.57
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 71110136) has the molecular formula C26H29F3O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID71110136
Molecular FormulaC26H29F3O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C26H29F3O2S/c1-4-18-11-16(3)12-19(5-2)24(18)25-22(30)13-17(14-23(25)31)9-10-32-21-8-6-7-20(15-21)26(27,28)29/h6-8,11-12,15,17,30H,4-5,9-10,13-14H2,1-3H3
InChIKeyNAWCXGLJILPBAT-UHFFFAOYSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 71110055
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109906
5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 71109754
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
CID 71109915
4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile
CID 71110033
2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 90336576
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
CID 89283627
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one
CID 71109732
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate
CID 162227222
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 71110028
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
CID 158886871
2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123654346

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 71110136) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is NAWCXGLJILPBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O2S/c1-4-18-11-16(3)12-19(5-2)24(18)25-22(30)13-17(14-23(25)31)9-10-32-21-8-6-7-20(15-21)26(27,28)29/h6-8,11-12,15,17,30H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 462.58 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).