[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate

C28H28F6O5 — CID 146390677

About [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate (PubChem CID 146390677) has the molecular formula C28H28F6O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
• PubChem CID: 146390677
• Molecular Formula: C28H28F6O5
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.18
• IUPAC Name: [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)oc2c1)C(F)(F)F
• InChI: InChI=1S/C28H28F6O5/c1-4-6-7-8-18-9-12-21(24(13-18)39-28(32,33)34)23-14-19-10-11-20(15-22(19)38-23)36-16-26(3,27(29,30)31)17-37-25(35)5-2/h5,9-15H,2,4,6-8,16-17H2,1,3H3
• InChIKey: IELRQTWDNNQYNB-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate?

The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate (CID 146390677) is [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate.

What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate?

The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate is C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)oc2c1)C(F)(F)F.

What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate?

The InChIKey is IELRQTWDNNQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O5/c1-4-6-7-8-18-9-12-21(24(13-18)39-28(32,33)34)23-14-19-10-11-20(15-22(19)38-23)36-16-26(3,27(29,30)31)17-37-25(35)5-2/h5,9-15H,2,4,6-8,16-17H2,1,3H3.

What are the key properties of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate?

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate has a molecular weight of 558.52 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146390677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).