3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one

C25H27F3O3S — CID 118443604

IUPAC3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCOc1cc(C)cc(C)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C25H27F3O3S/c1-14-9-15(2)23(22(10-14)31-4)24-20(29)11-17(12-21(24)30)16(3)13-32-19-7-5-18(6-8-19)25(26,27)28/h5-10,16-17,29H,11-13H2,1-4H3
InChIKeyNXYMQRDMLDAGPP-UHFFFAOYSA-N
MW464.55 g/mol
LogP7.01
Rot. Bonds6

About 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one

3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 118443604) has the molecular formula C25H27F3O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID118443604
Molecular FormulaC25H27F3O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCOc1cc(C)cc(C)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C25H27F3O3S/c1-14-9-15(2)23(22(10-14)31-4)24-20(29)11-17(12-21(24)30)16(3)13-32-19-7-5-18(6-8-19)25(26,27)28/h5-10,16-17,29H,11-13H2,1-4H3
InChIKeyNXYMQRDMLDAGPP-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-dichlorophenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 118402260
[6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate
CID 144636058
4-hydroxy-2-[1-(2-methoxyphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461453
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-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
CID 71109725
3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335582
4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 90196312
2-[1-(3-bromophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461460
2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 163972706
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-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 90335563

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 118443604) is 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is COc1cc(C)cc(C)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is NXYMQRDMLDAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O3S/c1-14-9-15(2)23(22(10-14)31-4)24-20(29)11-17(12-21(24)30)16(3)13-32-19-7-5-18(6-8-19)25(26,27)28/h5-10,16-17,29H,11-13H2,1-4H3.
What are the key properties of 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 464.55 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 118443604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).