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

C27H31F3O4S — CID 71109731

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C27H31F3O4S/c1-5-18-11-16(3)12-19(6-2)25(18)26-23(31)13-20(14-24(26)32)17(4)15-35(33,34)22-9-7-21(8-10-22)27(28,29)30/h7-12,17,20,31H,5-6,13-15H2,1-4H3
InChIKeyZDZWHOVJSKPZOJ-UHFFFAOYSA-N
MW508.60 g/mol
LogP6.50
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109731) has the molecular formula C27H31F3O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID71109731
Molecular FormulaC27H31F3O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C27H31F3O4S/c1-5-18-11-16(3)12-19(6-2)25(18)26-23(31)13-20(14-24(26)32)17(4)15-35(33,34)22-9-7-21(8-10-22)27(28,29)30/h7-12,17,20,31H,5-6,13-15H2,1-4H3
InChIKeyZDZWHOVJSKPZOJ-UHFFFAOYSA-N
XLogP6.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.50
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-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one (CID 71109731) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is ZDZWHOVJSKPZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O4S/c1-5-18-11-16(3)12-19(6-2)25(18)26-23(31)13-20(14-24(26)32)17(4)15-35(33,34)22-9-7-21(8-10-22)27(28,29)30/h7-12,17,20,31H,5-6,13-15H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 508.60 g/mol, XLogP of 6.50, 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-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).