3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H31ClF3NO6 — CID 22231256

About 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231256) has the molecular formula C26H31ClF3NO6 and a molecular weight of 545.98 g/mol. Its IUPAC name is 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231256
• Molecular Formula: C26H31ClF3NO6
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.18
• IUPAC Name: 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Oc2ccccc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C26H31ClF3NO6/c1-2-35-23(24(32)33)18-19-10-12-20(13-11-19)36-17-16-31(15-7-3-6-14-26(28,29)30)25(34)37-22-9-5-4-8-21(22)27/h4-5,8-13,23H,2-3,6-7,14-18H2,1H3,(H,32,33)
• InChIKey: FITIVLUKDYKWEU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231256) is 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Oc2ccccc2Cl)cc1)C(=O)O.

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

The InChIKey is FITIVLUKDYKWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3NO6/c1-2-35-23(24(32)33)18-19-10-12-20(13-11-19)36-17-16-31(15-7-3-6-14-26(28,29)30)25(34)37-22-9-5-4-8-21(22)27/h4-5,8-13,23H,2-3,6-7,14-18H2,1H3,(H,32,33).

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

3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 545.98 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).