3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H28F7NO6 — CID 22233797

About 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233797) has the molecular formula C26H28F7NO6 and a molecular weight of 583.50 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233797
• Molecular Formula: C26H28F7NO6
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.18
• IUPAC Name: 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)F)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C26H28F7NO6/c1-2-38-22(23(35)36)15-17-5-7-18(8-6-17)39-14-13-34(12-4-3-11-25(29,30)26(31,32)33)24(37)40-19-9-10-20(27)21(28)16-19/h5-10,16,22H,2-4,11-15H2,1H3,(H,35,36)
• InChIKey: IDRNPANNBQAXIV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233797) is 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)F)C(=O)Oc2ccc(F)c(F)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is IDRNPANNBQAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7NO6/c1-2-38-22(23(35)36)15-17-5-7-18(8-6-17)39-14-13-34(12-4-3-11-25(29,30)26(31,32)33)24(37)40-19-9-10-20(27)21(28)16-19/h5-10,16,22H,2-4,11-15H2,1H3,(H,35,36).

What are the key properties of 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 583.50 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).