2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

C29H34F3NO4S — CID 123277048

About 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 123277048) has the molecular formula C29H34F3NO4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
• PubChem CID: 123277048
• Molecular Formula: C29H34F3NO4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
• SMILES: C=CCOC(O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cn2)C1
• InChI: InChI=1S/C29H34F3NO4S/c1-5-11-36-28(35)37-24-16-19(10-12-38-25-9-8-22(17-33-25)29(30,31)32)15-23(34)27(24)26-20(6-2)13-18(4)14-21(26)7-3/h5,8-9,13-14,17,19,28,35H,1,6-7,10-12,15-16H2,2-4H3
• InChIKey: CKXKKYHNJXVBMT-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (CID 123277048) is 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-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-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is C=CCOC(O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cn2)C1.

What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?

The InChIKey is CKXKKYHNJXVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO4S/c1-5-11-36-28(35)37-24-16-19(10-12-38-25-9-8-22(17-33-25)29(30,31)32)15-23(34)27(24)26-20(6-2)13-18(4)14-21(26)7-3/h5,8-9,13-14,17,19,28,35H,1,6-7,10-12,15-16H2,2-4H3.

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

2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 549.66 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 123277048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).