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

C25H29F3N2O2S — CID 71110239

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,31H,5-6,11-13H2,1-4H3
InChIKeyNYQQGSZPLWZXND-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.61
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 71110239) has the molecular formula C25H29F3N2O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-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]sulfanylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID71110239
Molecular FormulaC25H29F3N2O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(29-30-22)25(26,27)28/h7-10,15,18,31H,5-6,11-13H2,1-4H3
InChIKeyNYQQGSZPLWZXND-UHFFFAOYSA-N
XLogP6.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.61
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]sulfanylpropan-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]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 71110239) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-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]sulfanylpropan-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]sulfanylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(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]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is NYQQGSZPLWZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2S/c1-5-16-9-14(3)10-17(6-2)23(16)24-19(31)11-18(12-20(24)32)15(4)13-33-22-8-7-21(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]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 478.58 g/mol, XLogP of 6.61, 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]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71110239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).