2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid

C23H34F3NO8 — CID 22234135

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

2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234135) has the molecular formula C23H34F3NO8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234135
• Molecular Formula: C23H34F3NO8
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)OCCOC)cc1)C(=O)O
• InChI: InChI=1S/C23H34F3NO8/c1-3-33-20(21(28)29)17-18-5-7-19(8-6-18)34-14-11-27(22(30)35-16-15-31-2)10-13-32-12-4-9-23(24,25)26/h5-8,20H,3-4,9-17H2,1-2H3,(H,28,29)
• InChIKey: ZREASHJMMYFYIV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (CID 22234135) is 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOCCCC(F)(F)F)C(=O)OCCOC)cc1)C(=O)O.

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

The InChIKey is ZREASHJMMYFYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO8/c1-3-33-20(21(28)29)17-18-5-7-19(8-6-18)34-14-11-27(22(30)35-16-15-31-2)10-13-32-12-4-9-23(24,25)26/h5-8,20H,3-4,9-17H2,1-2H3,(H,28,29).

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

2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 509.52 g/mol, XLogP of 3.54, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).