2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid

C27H23F14NO7 — CID 22233340

About 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233340) has the molecular formula C27H23F14NO7 and a molecular weight of 739.45 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233340
• Molecular Formula: C27H23F14NO7
• Molecular Weight: 739.45 g/mol
• Exact Mass: 739.13
• IUPAC Name: 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2ccccc2OC(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C27H23F14NO7/c1-2-46-19(20(43)44)13-15-7-9-16(10-8-15)47-12-11-42(21(45)48-17-5-3-4-6-18(17)49-27(39,40)41)14-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)38/h3-10,19H,2,11-14H2,1H3,(H,43,44)
• InChIKey: JMJLMLRBMDDOKZ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.45
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22233340) is 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2ccccc2OC(F)(F)F)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is JMJLMLRBMDDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F14NO7/c1-2-46-19(20(43)44)13-15-7-9-16(10-8-15)47-12-11-42(21(45)48-17-5-3-4-6-18(17)49-27(39,40)41)14-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)38/h3-10,19H,2,11-14H2,1H3,(H,43,44).

What are the key properties of 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 739.45 g/mol, XLogP of 7.60, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).