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

C26H30F3NO3S — CID 71109725

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C26H30F3NO3S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-34(33)23-8-7-20(13-30-23)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3
InChIKeyGWJFMCIUHYRAIE-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.23
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109725) has the molecular formula C26H30F3NO3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71109725
Molecular FormulaC26H30F3NO3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C26H30F3NO3S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-34(33)23-8-7-20(13-30-23)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3
InChIKeyGWJFMCIUHYRAIE-UHFFFAOYSA-N
XLogP6.23
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335582
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 90335563
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-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
CID 90335569
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109906
2-(2,6-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 118402260
2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 59400635
3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 118443604
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-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136
2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123277048
3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335581

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (CID 71109725) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is GWJFMCIUHYRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-34(33)23-8-7-20(13-30-23)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 493.59 g/mol, XLogP of 6.23, 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-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).