2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one

C24H23F3O2S — CID 118402308

IUPAC2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESC=Cc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C24H23F3O2S/c1-3-16-6-4-5-7-20(16)23-21(28)12-17(13-22(23)29)15(2)14-30-19-10-8-18(9-11-19)24(25,26)27/h3-11,15,17,28H,1,12-14H2,2H3
InChIKeyHADFRIJOUDNVSJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP7.03
Rot. Bonds6

About 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one

2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 118402308) has the molecular formula C24H23F3O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID118402308
Molecular FormulaC24H23F3O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESC=Cc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C24H23F3O2S/c1-3-16-6-4-5-7-20(16)23-21(28)12-17(13-22(23)29)15(2)14-30-19-10-8-18(9-11-19)24(25,26)27/h3-11,15,17,28H,1,12-14H2,2H3
InChIKeyHADFRIJOUDNVSJ-UHFFFAOYSA-N
XLogP7.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 118402308) is 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is C=Cc1ccccc1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is HADFRIJOUDNVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O2S/c1-3-16-6-4-5-7-20(16)23-21(28)12-17(13-22(23)29)15(2)14-30-19-10-8-18(9-11-19)24(25,26)27/h3-11,15,17,28H,1,12-14H2,2H3.
What are the key properties of 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 432.51 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 118402308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).