[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate

C32H39F3O9 — CID 155005032

About [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate (PubChem CID 155005032) has the molecular formula C32H39F3O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 155005032
• Molecular Formula: C32H39F3O9
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.25
• IUPAC Name: [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COCCOCC(O)COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)oc2c1
• InChI: InChI=1S/C32H39F3O9/c1-4-5-6-7-22-8-11-27(30(14-22)44-32(33,34)35)29-15-23-9-10-26(16-28(23)43-29)41-19-24(36)17-39-12-13-40-18-25(37)20-42-31(38)21(2)3/h8-11,14-16,24-25,36-37H,2,4-7,12-13,17-20H2,1,3H3
• InChIKey: FJFVYQMKHWFDCM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate (CID 155005032) is [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COCCOCC(O)COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)oc2c1.

What is the InChIKey of [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate?

The InChIKey is FJFVYQMKHWFDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3O9/c1-4-5-6-7-22-8-11-27(30(14-22)44-32(33,34)35)29-15-23-9-10-26(16-28(23)43-29)41-19-24(36)17-39-12-13-40-18-25(37)20-42-31(38)21(2)3/h8-11,14-16,24-25,36-37H,2,4-7,12-13,17-20H2,1,3H3.

What are the key properties of [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate?

[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 624.65 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155005032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).