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

C26H32O4S — CID 90335519

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C26H32O4S/c1-5-20-13-18(4)14-21(6-2)25(20)26-23(27)15-19(16-24(26)28)11-12-31(29,30)22-9-7-17(3)8-10-22/h7-10,13-14,19,27H,5-6,11-12,15-16H2,1-4H3
InChIKeyNLRSWXSLLGIXMD-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.54
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one (PubChem CID 90335519) has the molecular formula C26H32O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
PubChem CID90335519
Molecular FormulaC26H32O4S
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C26H32O4S/c1-5-20-13-18(4)14-21(6-2)25(20)26-23(27)15-19(16-24(26)28)11-12-31(29,30)22-9-7-17(3)8-10-22/h7-10,13-14,19,27H,5-6,11-12,15-16H2,1-4H3
InChIKeyNLRSWXSLLGIXMD-UHFFFAOYSA-N
XLogP5.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 71109754
5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 89283305
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079309
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-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136
3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335581
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-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
CID 90335569
2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 160991017
4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461445
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 59400625

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one (CID 90335519) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one?
The InChIKey is NLRSWXSLLGIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4S/c1-5-20-13-18(4)14-21(6-2)25(20)26-23(27)15-19(16-24(26)28)11-12-31(29,30)22-9-7-17(3)8-10-22/h7-10,13-14,19,27H,5-6,11-12,15-16H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one has a molecular weight of 440.61 g/mol, XLogP of 5.54, 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-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).