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

C25H29F3N2O3S — CID 90336764

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O3S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-34(33)22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,31H,5-6,11-13H2,1-4H3
InChIKeyIZKKZHWLWYLQOP-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.62
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 90336764) has the molecular formula C25H29F3N2O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID90336764
Molecular FormulaC25H29F3N2O3S
Molecular Weight494.58 g/mol
Exact Mass494.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O3S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-34(33)22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,31H,5-6,11-13H2,1-4H3
InChIKeyIZKKZHWLWYLQOP-UHFFFAOYSA-N
XLogP5.62
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one (CID 90336764) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)nn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is IZKKZHWLWYLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-34(33)22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,31H,5-6,11-13H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 494.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 90336764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).