[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

C36H46F8N2O8 — CID 155265670

About [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (PubChem CID 155265670) has the molecular formula C36H46F8N2O8 and a molecular weight of 786.75 g/mol. Its IUPAC name is [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

Molecular Properties

• Compound Name: [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• PubChem CID: 155265670
• Molecular Formula: C36H46F8N2O8
• Molecular Weight: 786.75 g/mol
• Exact Mass: 786.31
• IUPAC Name: [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(C)C(C)(N)CC(C)(C)N)cc3o2)c(OC)c1
• InChI: InChI=1S/C36H46F8N2O8/c1-8-9-10-11-22-12-15-25(27(16-22)48-7)28-17-23-13-14-24(18-26(23)51-28)49-20-33(37,38)52-35(41,42)54-36(43,44)53-34(39,40)21-50-29(47)31(4,5)32(6,46)19-30(2,3)45/h12-18H,8-11,19-21,45-46H2,1-7H3
• InChIKey: QWVZRQHXYGPAMQ-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 137.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.75
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The IUPAC name of [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (CID 155265670) is [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

What is the SMILES notation for [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The canonical SMILES for [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is CCCCCc1ccc(-c2cc3ccc(OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(C)C(C)(N)CC(C)(C)N)cc3o2)c(OC)c1.

What is the InChIKey of [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The InChIKey is QWVZRQHXYGPAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F8N2O8/c1-8-9-10-11-22-12-15-25(27(16-22)48-7)28-17-23-13-14-24(18-26(23)51-28)49-20-33(37,38)52-35(41,42)54-36(43,44)53-34(39,40)21-50-29(47)31(4,5)32(6,46)19-30(2,3)45/h12-18H,8-11,19-21,45-46H2,1-7H3.

What are the key properties of [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate has a molecular weight of 786.75 g/mol, XLogP of 8.97, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is sourced from PubChem (CID 155265670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).