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

C27H32F3NO3S — CID 71109826

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F3NO3S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-35(34)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3
InChIKeyOWEIJDRRNSNVNM-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.62
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109826) has the molecular formula C27H32F3NO3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-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-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71109826
Molecular FormulaC27H32F3NO3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F3NO3S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-35(34)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3
InChIKeyOWEIJDRRNSNVNM-UHFFFAOYSA-N
XLogP6.62
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[2,4,6-Trimethyl-3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanone
CID 893056
1-Naphthalen-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one
CID 127041441
1-Naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one
CID 127041728
1-(3-Ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone
CID 2803525
5-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]hexanoic acid
CID 121446928
5-[4-(2-Ethylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121447047
5-[2,6-Difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]hexanoic acid
CID 121447161
5-[2,6-Difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]pentanoic acid
CID 121447257
3-Hydroxy-5-phenyl-2-pyridin-2-ylsulfanylcyclohex-2-en-1-one
CID 118708966
5-[4-(2-Cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
CID 121447415
(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135070367
3-(2,5-Dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonyl-propanoic acid
CID 501168

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-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-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (CID 71109826) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-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-[2-methyl-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-[2-methyl-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)(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-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is OWEIJDRRNSNVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO3S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-35(34)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 507.62 g/mol, XLogP of 6.62, 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-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).