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

C26H29F3O4S — CID 71109751

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C26H29F3O4S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-34(32,33)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,30H,4-5,10-11,14-15H2,1-3H3
InChIKeyHODKCKBLMXIWBR-UHFFFAOYSA-N
MW494.58 g/mol
LogP6.25
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one (PubChem CID 71109751) has the molecular formula C26H29F3O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one
PubChem CID71109751
Molecular FormulaC26H29F3O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C26H29F3O4S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-34(32,33)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,30H,4-5,10-11,14-15H2,1-3H3
InChIKeyHODKCKBLMXIWBR-UHFFFAOYSA-N
XLogP6.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.25
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-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one (CID 71109751) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one?
The InChIKey is HODKCKBLMXIWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O4S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(30)14-17(15-23(25)31)10-11-34(32,33)21-8-6-20(7-9-21)26(27,28)29/h6-9,12-13,17,30H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one has a molecular weight of 494.58 g/mol, XLogP of 6.25, 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-(trifluoromethyl)phenyl]sulfonylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).