[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

C34H44F6N2O5 — CID 155266322

About [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (PubChem CID 155266322) has the molecular formula C34H44F6N2O5 and a molecular weight of 674.72 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• PubChem CID: 155266322
• Molecular Formula: C34H44F6N2O5
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.32
• IUPAC Name: [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(COC(=O)C(C)(C)C(C)(N)CC(C)(C)N)C(F)(F)F)cc3o2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C34H44F6N2O5/c1-7-8-9-10-21-11-14-25(28(15-21)47-34(38,39)40)27-16-22-12-13-24(17-26(22)46-27)44-18-23(33(35,36)37)19-45-29(43)31(4,5)32(6,42)20-30(2,3)41/h11-17,23H,7-10,18-20,41-42H2,1-6H3
• InChIKey: BZCRUIDLUAEIND-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The IUPAC name of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate (CID 155266322) is [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate.

What is the SMILES notation for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The canonical SMILES for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is CCCCCc1ccc(-c2cc3ccc(OCC(COC(=O)C(C)(C)C(C)(N)CC(C)(C)N)C(F)(F)F)cc3o2)c(OC(F)(F)F)c1.

What is the InChIKey of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

The InChIKey is BZCRUIDLUAEIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F6N2O5/c1-7-8-9-10-21-11-14-25(28(15-21)47-34(38,39)40)27-16-22-12-13-24(17-26(22)46-27)44-18-23(33(35,36)37)19-45-29(43)31(4,5)32(6,42)20-30(2,3)41/h11-17,23H,7-10,18-20,41-42H2,1-6H3.

What are the key properties of [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate?

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate has a molecular weight of 674.72 g/mol, XLogP of 8.70, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate is sourced from PubChem (CID 155266322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).