2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

C28H32F3NO3S — CID 123654346

About 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 123654346) has the molecular formula C28H32F3NO3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
• PubChem CID: 123654346
• Molecular Formula: C28H32F3NO3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
• SMILES: CCc1cc(C)cc(CC)c1C1=C(OC2OC2C)CC(CCSc2ccc(C(F)(F)F)cn2)CC1=O
• InChI: InChI=1S/C28H32F3NO3S/c1-5-19-11-16(3)12-20(6-2)25(19)26-22(33)13-18(14-23(26)35-27-17(4)34-27)9-10-36-24-8-7-21(15-32-24)28(29,30)31/h7-8,11-12,15,17-18,27H,5-6,9-10,13-14H2,1-4H3
• InChIKey: HRBDVDFPEIMIHG-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 51.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (CID 123654346) is 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(OC2OC2C)CC(CCSc2ccc(C(F)(F)F)cn2)CC1=O.

What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

The InChIKey is HRBDVDFPEIMIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO3S/c1-5-19-11-16(3)12-20(6-2)25(19)26-22(33)13-18(14-23(26)35-27-17(4)34-27)9-10-36-24-8-7-21(15-32-24)28(29,30)31/h7-8,11-12,15,17-18,27H,5-6,9-10,13-14H2,1-4H3.

What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 519.63 g/mol, XLogP of 7.17, 9 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-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 123654346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).