1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate

C83H94F16O18 — CID 159238170

About 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate

1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 159238170) has the molecular formula C83H94F16O18 and a molecular weight of 1683.61 g/mol. Its IUPAC name is 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate
• PubChem CID: 159238170
• Molecular Formula: C83H94F16O18
• Molecular Weight: 1683.61 g/mol
• Exact Mass: 1682.62
• IUPAC Name: 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate
• SMILES: CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)(C)C(=O)OCCOc3ccc(F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)(C)C(=O)OCCOc3cccc(C(F)(F)F)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C42H47F9O9.C41H47F7O9/c1-6-27(3)35(52)58-22-19-55-32-15-11-29(12-16-32)39(41(46,47)48,42(49,50)51)30-13-17-33(18-14-30)56-20-23-59-36(53)28(7-2)26-38(4,5)37(54)60-24-21-57-34-10-8-9-31(25-34)40(43,44)45;1-6-27(3)35(49)55-23-20-52-32-14-8-29(9-15-32)39(40(43,44)45,41(46,47)48)30-10-16-33(17-11-30)53-21-24-56-36(50)28(7-2)26-38(4,5)37(51)57-25-22-54-34-18-12-31(42)13-19-34/h8-18,25,27-28H,6-7,19-24,26H2,1-5H3;8-19,27-28H,6-7,20-26H2,1-5H3
• InChIKey: KTSYVMMXAWVMNA-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.61
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate?

The IUPAC name of 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate (CID 159238170) is 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate.

What is the SMILES notation for 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate?

The canonical SMILES for 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate is CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)(C)C(=O)OCCOc3ccc(F)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)(C)C(=O)OCCOc3cccc(C(F)(F)F)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate?

The InChIKey is KTSYVMMXAWVMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F9O9.C41H47F7O9/c1-6-27(3)35(52)58-22-19-55-32-15-11-29(12-16-32)39(41(46,47)48,42(49,50)51)30-13-17-33(18-14-30)56-20-23-59-36(53)28(7-2)26-38(4,5)37(54)60-24-21-57-34-10-8-9-31(25-34)40(43,44)45;1-6-27(3)35(49)55-23-20-52-32-14-8-29(9-15-32)39(40(43,44)45,41(46,47)48)30-10-16-33(17-11-30)53-21-24-56-36(50)28(7-2)26-38(4,5)37(51)57-25-22-54-34-18-12-31(42)13-19-34/h8-18,25,27-28H,6-7,19-24,26H2,1-5H3;8-19,27-28H,6-7,20-26H2,1-5H3.

What are the key properties of 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate?

1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 1683.61 g/mol, XLogP of 19.26, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(4-fluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate;5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 1-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 159238170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).