2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one

C23H24F3NO3S — CID 71109827

IUPAC2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C23H24F3NO3S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-31(30)21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3
InChIKeyAFWYQFXMFKGTCD-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.35
Rot. Bonds6

About 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one

2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109827) has the molecular formula C23H24F3NO3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71109827
Molecular FormulaC23H24F3NO3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C23H24F3NO3S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-31(30)21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3
InChIKeyAFWYQFXMFKGTCD-UHFFFAOYSA-N
XLogP5.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one (CID 71109827) is 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one is CCc1ccccc1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is AFWYQFXMFKGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3S/c1-3-15-6-4-5-7-18(15)22-19(28)10-16(11-20(22)29)14(2)13-31(30)21-9-8-17(12-27-21)23(24,25)26/h4-9,12,14,16,28H,3,10-11,13H2,1-2H3.
What are the key properties of 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 451.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).