[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C36H50F3NO8S — CID 155238667

About [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155238667) has the molecular formula C36H50F3NO8S and a molecular weight of 713.86 g/mol. Its IUPAC name is [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 155238667
• Molecular Formula: C36H50F3NO8S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.32
• IUPAC Name: [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CC(C)(C)CC(C)(C(=O)OCCCC(O)C(CCCOc1ccc2cc(-c3sc(CCCO)cc3OC(F)(F)F)oc2c1)N=O)C(C)(C)C
• InChI: InChI=1S/C36H50F3NO8S/c1-33(2,3)22-35(7,34(4,5)6)32(43)46-18-10-13-27(42)26(40-44)12-9-17-45-24-15-14-23-19-29(47-28(23)20-24)31-30(48-36(37,38)39)21-25(49-31)11-8-16-41/h14-15,19-21,26-27,41-42H,8-13,16-18,22H2,1-7H3
• InChIKey: YHPOIISDQPHXNZ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155238667) is [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCCC(O)C(CCCOc1ccc2cc(-c3sc(CCCO)cc3OC(F)(F)F)oc2c1)N=O)C(C)(C)C.

What is the InChIKey of [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is YHPOIISDQPHXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3NO8S/c1-33(2,3)22-35(7,34(4,5)6)32(43)46-18-10-13-27(42)26(40-44)12-9-17-45-24-15-14-23-19-29(47-28(23)20-24)31-30(48-36(37,38)39)21-25(49-31)11-8-16-41/h14-15,19-21,26-27,41-42H,8-13,16-18,22H2,1-7H3.

What are the key properties of [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 713.86 g/mol, XLogP of 9.45, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155238667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).