2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C24H36F3NO6 — CID 22234588

About 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234588) has the molecular formula C24H36F3NO6 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234588
• Molecular Formula: C24H36F3NO6
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C24H36F3NO6/c1-3-5-6-7-8-9-14-28(23(31)34-18-24(25,26)27)15-16-33-20-12-10-19(11-13-20)17-21(22(29)30)32-4-2/h10-13,21H,3-9,14-18H2,1-2H3,(H,29,30)
• InChIKey: LYMFYIGJNOTIRT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.46
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-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22234588) is 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OCC(F)(F)F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is LYMFYIGJNOTIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO6/c1-3-5-6-7-8-9-14-28(23(31)34-18-24(25,26)27)15-16-33-20-12-10-19(11-13-20)17-21(22(29)30)32-4-2/h10-13,21H,3-9,14-18H2,1-2H3,(H,29,30).

What are the key properties of 2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 491.55 g/mol, XLogP of 5.46, 17 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-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).