2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

C23H23F3O2S — CID 90336576

IUPAC2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C23H23F3O2S/c1-2-16-5-3-4-6-19(16)22-20(27)13-15(14-21(22)28)11-12-29-18-9-7-17(8-10-18)23(24,25)26/h3-10,15,27H,2,11-14H2,1H3
InChIKeyXWIMLWVXPOJOBQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP6.70
Rot. Bonds6

About 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 90336576) has the molecular formula C23H23F3O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID90336576
Molecular FormulaC23H23F3O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C23H23F3O2S/c1-2-16-5-3-4-6-19(16)22-20(27)13-15(14-21(22)28)11-12-29-18-9-7-17(8-10-18)23(24,25)26/h3-10,15,27H,2,11-14H2,1H3
InChIKeyXWIMLWVXPOJOBQ-UHFFFAOYSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 90336576) is 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is CCc1ccccc1C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is XWIMLWVXPOJOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O2S/c1-2-16-5-3-4-6-19(16)22-20(27)13-15(14-21(22)28)11-12-29-18-9-7-17(8-10-18)23(24,25)26/h3-10,15,27H,2,11-14H2,1H3.
What are the key properties of 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 420.50 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90336576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).