[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate

C37H49F3I2O7 — CID 155238634

About [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate

[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155238634) has the molecular formula C37H49F3I2O7 and a molecular weight of 916.59 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 155238634
• Molecular Formula: C37H49F3I2O7
• Molecular Weight: 916.59 g/mol
• Exact Mass: 916.15
• IUPAC Name: [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(O)CCC(CO)COC(=O)C(C)(CC(C)(C)I)C(C)(C)I)cc3o2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C37H49F3I2O7/c1-7-8-9-10-24-12-16-29(32(17-24)49-37(38,39)40)31-18-26-13-15-28(19-30(26)48-31)46-22-27(44)14-11-25(20-43)21-47-33(45)36(6,35(4,5)42)23-34(2,3)41/h12-13,15-19,25,27,43-44H,7-11,14,20-23H2,1-6H3
• InChIKey: RKXGXGXQYAEXLB-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.59
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate?

The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate (CID 155238634) is [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate.

What is the SMILES notation for [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate?

The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCC(O)CCC(CO)COC(=O)C(C)(CC(C)(C)I)C(C)(C)I)cc3o2)c(OC(F)(F)F)c1.

What is the InChIKey of [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate?

The InChIKey is RKXGXGXQYAEXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3I2O7/c1-7-8-9-10-24-12-16-29(32(17-24)49-37(38,39)40)31-18-26-13-15-28(19-30(26)48-31)46-22-27(44)14-11-25(20-43)21-47-33(45)36(6,35(4,5)42)23-34(2,3)41/h12-13,15-19,25,27,43-44H,7-11,14,20-23H2,1-6H3.

What are the key properties of [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate?

[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 916.59 g/mol, XLogP of 10.23, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155238634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).