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

C35H42F6O3S — CID 155265760

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

[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate (PubChem CID 155265760) has the molecular formula C35H42F6O3S and a molecular weight of 656.77 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate
• PubChem CID: 155265760
• Molecular Formula: C35H42F6O3S
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.28
• IUPAC Name: [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C=C(C)C)C(C)(C)C)CC(F)(F)F)cc3o2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H42F6O3S/c1-7-8-9-10-23-11-14-27(28(16-23)35(39,40)41)31-17-25-12-13-26(18-30(25)44-31)45-21-24(19-34(36,37)38)20-43-32(42)29(15-22(2)3)33(4,5)6/h11-18,24,29H,7-10,19-21H2,1-6H3
• InChIKey: ROQUGXCZFUVODY-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-tert-butyl-4-methylpent-3-enoate?

The IUPAC name of [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate (CID 155265760) is [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate.

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

The canonical SMILES for [4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate is CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C=C(C)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-tert-butyl-4-methylpent-3-enoate?

The InChIKey is ROQUGXCZFUVODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F6O3S/c1-7-8-9-10-23-11-14-27(28(16-23)35(39,40)41)31-17-25-12-13-26(18-30(25)44-31)45-21-24(19-34(36,37)38)20-43-32(42)29(15-22(2)3)33(4,5)6/h11-18,24,29H,7-10,19-21H2,1-6H3.

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

[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-tert-butyl-4-methylpent-3-enoate has a molecular weight of 656.77 g/mol, XLogP of 11.68, 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-tert-butyl-4-methylpent-3-enoate is sourced from PubChem (CID 155265760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).