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

C29H32F6O5 — CID 155266320

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

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate (PubChem CID 155266320) has the molecular formula C29H32F6O5 and a molecular weight of 574.56 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] 2-methylpropanoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
• PubChem CID: 155266320
• Molecular Formula: C29H32F6O5
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.22
• IUPAC Name: [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)C)C(F)(F)F)cc3o2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C29H32F6O5/c1-5-6-7-8-19-9-12-22(25(13-19)40-29(33,34)35)24-14-20-10-11-21(15-23(20)39-24)37-16-27(4,28(30,31)32)17-38-26(36)18(2)3/h9-15,18H,5-8,16-17H2,1-4H3
• InChIKey: BELNZCFRZYNVNN-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] 2-methylpropanoate?

The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate (CID 155266320) is [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate.

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] 2-methylpropanoate?

The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate is CCCCCc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)C)C(F)(F)F)cc3o2)c(OC(F)(F)F)c1.

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

The InChIKey is BELNZCFRZYNVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6O5/c1-5-6-7-8-19-9-12-22(25(13-19)40-29(33,34)35)24-14-20-10-11-21(15-23(20)39-24)37-16-27(4,28(30,31)32)17-38-26(36)18(2)3/h9-15,18H,5-8,16-17H2,1-4H3.

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] 2-methylpropanoate?

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate has a molecular weight of 574.56 g/mol, XLogP of 8.88, 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] 2-methylpropanoate is sourced from PubChem (CID 155266320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).