3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C24H36F3NO7 — CID 22232225

About 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232225) has the molecular formula C24H36F3NO7 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232225
• Molecular Formula: C24H36F3NO7
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCOC(=O)N(CCOCCCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C24H36F3NO7/c1-3-5-15-35-23(31)28(12-16-32-14-6-11-24(25,26)27)13-17-34-20-9-7-19(8-10-20)18-21(22(29)30)33-4-2/h7-10,21H,3-6,11-18H2,1-2H3,(H,29,30)
• InChIKey: YTHKBXMKQWIXTB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232225) is 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOC(=O)N(CCOCCCC(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is YTHKBXMKQWIXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO7/c1-3-5-15-35-23(31)28(12-16-32-14-6-11-24(25,26)27)13-17-34-20-9-7-19(8-10-20)18-21(22(29)30)33-4-2/h7-10,21H,3-6,11-18H2,1-2H3,(H,29,30).

What are the key properties of 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 507.55 g/mol, XLogP of 4.70, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[butoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).