ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate

C30H34F3NO4S — CID 67419538

About ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate

ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate (PubChem CID 67419538) has the molecular formula C30H34F3NO4S and a molecular weight of 561.67 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate
• PubChem CID: 67419538
• Molecular Formula: C30H34F3NO4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate
• SMILES: CCCCCCc1nc(-c2ccccc2C(F)(F)F)sc1CCC(=O)c1ccc(OCC(=O)OCC)c(C)c1
• InChI: InChI=1S/C30H34F3NO4S/c1-4-6-7-8-13-24-27(39-29(34-24)22-11-9-10-12-23(22)30(31,32)33)17-15-25(35)21-14-16-26(20(3)18-21)38-19-28(36)37-5-2/h9-12,14,16,18H,4-8,13,15,17,19H2,1-3H3
• InChIKey: VBKADNUGIXJVQJ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate (CID 67419538) is ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate is CCCCCCc1nc(-c2ccccc2C(F)(F)F)sc1CCC(=O)c1ccc(OCC(=O)OCC)c(C)c1.

What is the InChIKey of ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate?

The InChIKey is VBKADNUGIXJVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO4S/c1-4-6-7-8-13-24-27(39-29(34-24)22-11-9-10-12-23(22)30(31,32)33)17-15-25(35)21-14-16-26(20(3)18-21)38-19-28(36)37-5-2/h9-12,14,16,18H,4-8,13,15,17,19H2,1-3H3.

What are the key properties of ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate?

ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate has a molecular weight of 561.67 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-hexyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 67419538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).