[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C41H49F11O5 — CID 155262656

About [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155262656) has the molecular formula C41H49F11O5 and a molecular weight of 830.82 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 155262656
• Molecular Formula: C41H49F11O5
• Molecular Weight: 830.82 g/mol
• Exact Mass: 830.34
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C41H49F11O5/c1-9-10-11-12-25-13-16-28(30(21-25)39(46,47)48)29-22-26-14-15-27(23-31(26)57-32(29)53)55-19-17-37(42,43)40(49,50)41(51,52)38(44,45)18-20-56-33(54)36(8,35(5,6)7)24-34(2,3)4/h13-16,21-23H,9-12,17-20,24H2,1-8H3
• InChIKey: NSPXNNGAPBAHBI-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.82
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155262656) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is NSPXNNGAPBAHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F11O5/c1-9-10-11-12-25-13-16-28(30(21-25)39(46,47)48)29-22-26-14-15-27(23-31(26)57-32(29)53)55-19-17-37(42,43)40(49,50)41(51,52)38(44,45)18-20-56-33(54)36(8,35(5,6)7)24-34(2,3)4/h13-16,21-23H,9-12,17-20,24H2,1-8H3.

What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 830.82 g/mol, XLogP of 12.94, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).