2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C26H32F3NO6 — CID 22229993

About 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22229993) has the molecular formula C26H32F3NO6 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229993
• Molecular Formula: C26H32F3NO6
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H32F3NO6/c1-3-5-8-15-30(25(33)36-22-10-7-6-9-21(22)26(27,28)29)16-17-35-20-13-11-19(12-14-20)18-23(24(31)32)34-4-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3,(H,31,32)
• InChIKey: TVIQDFOPXNSFCK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	5.81
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 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22229993) is 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1C(F)(F)F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is TVIQDFOPXNSFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO6/c1-3-5-8-15-30(25(33)36-22-10-7-6-9-21(22)26(27,28)29)16-17-35-20-13-11-19(12-14-20)18-23(24(31)32)34-4-2/h6-7,9-14,23H,3-5,8,15-18H2,1-2H3,(H,31,32).

What are the key properties of 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 511.54 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).