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

C26H31F3N2O3S — CID 118892128

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OC)CC(C(C)CS(=O)c2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C26H31F3N2O3S/c1-6-17-10-15(3)11-18(7-2)24(17)25-20(32)12-19(13-21(25)34-5)16(4)14-35(33)23-9-8-22(30-31-23)26(27,28)29/h8-11,16,19H,6-7,12-14H2,1-5H3
InChIKeyVPSHAUJAIUXLTR-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.71
Rot. Bonds8

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

2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 118892128) has the molecular formula C26H31F3N2O3S and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-methoxy-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-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID118892128
Molecular FormulaC26H31F3N2O3S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OC)CC(C(C)CS(=O)c2ccc(C(F)(F)F)nn2)CC1=O
InChIInChI=1S/C26H31F3N2O3S/c1-6-17-10-15(3)11-18(7-2)24(17)25-20(32)12-19(13-21(25)34-5)16(4)14-35(33)23-9-8-22(30-31-23)26(27,28)29/h8-11,16,19H,6-7,12-14H2,1-5H3
InChIKeyVPSHAUJAIUXLTR-UHFFFAOYSA-N
XLogP5.71
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-methoxy-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-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one (CID 118892128) is 2-(2,6-diethyl-4-methylphenyl)-3-methoxy-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-methoxy-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-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(OC)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-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is VPSHAUJAIUXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3S/c1-6-17-10-15(3)11-18(7-2)24(17)25-20(32)12-19(13-21(25)34-5)16(4)14-35(33)23-9-8-22(30-31-23)26(27,28)29/h8-11,16,19H,6-7,12-14H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 508.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-methoxy-5-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfinylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 118892128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).