[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate

C28H28F6O3S — CID 146390672

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

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate (PubChem CID 146390672) has the molecular formula C28H28F6O3S and a molecular weight of 558.58 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
• PubChem CID: 146390672
• Molecular Formula: C28H28F6O3S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.17
• IUPAC Name: [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
• InChI: InChI=1S/C28H28F6O3S/c1-4-5-6-7-18-8-11-22(23(12-18)28(32,33)34)25-13-19-9-10-21(14-24(19)37-25)38-16-20(27(29,30)31)15-36-26(35)17(2)3/h8-14,20H,2,4-7,15-16H2,1,3H3
• InChIKey: RNAKSKCVENFOHJ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	9.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate (CID 146390672) is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F.

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

The InChIKey is RNAKSKCVENFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O3S/c1-4-5-6-7-18-8-11-22(23(12-18)28(32,33)34)25-13-19-9-10-21(14-24(19)37-25)38-16-20(27(29,30)31)15-36-26(35)17(2)3/h8-14,20H,2,4-7,15-16H2,1,3H3.

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

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate has a molecular weight of 558.58 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).