[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate

C31H36F6O3S — CID 146391460

About [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate

[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate (PubChem CID 146391460) has the molecular formula C31H36F6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
• PubChem CID: 146391460
• Molecular Formula: C31H36F6O3S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.23
• IUPAC Name: [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C)C(C)C)CC(F)(F)F)cc3o2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H36F6O3S/c1-5-6-7-8-21-9-12-25(26(13-21)31(35,36)37)28-14-23-10-11-24(15-27(23)40-28)41-18-22(16-30(32,33)34)17-39-29(38)20(4)19(2)3/h9-15,19-20,22H,5-8,16-18H2,1-4H3
• InChIKey: CQHNLSHTAFEQBT-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate?

The IUPAC name of [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate (CID 146391460) is [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate is CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C)C(C)C)CC(F)(F)F)cc3o2)c(C(F)(F)F)c1.

What is the InChIKey of [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate?

The InChIKey is CQHNLSHTAFEQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6O3S/c1-5-6-7-8-21-9-12-25(26(13-21)31(35,36)37)28-14-23-10-11-24(15-27(23)40-28)41-18-22(16-30(32,33)34)17-39-29(38)20(4)19(2)3/h9-15,19-20,22H,5-8,16-18H2,1-4H3.

What are the key properties of [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate?

[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate has a molecular weight of 602.68 g/mol, XLogP of 10.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 146391460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).