2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid

C20H26F5NO7 — CID 22232610

About 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232610) has the molecular formula C20H26F5NO7 and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232610
• Molecular Formula: C20H26F5NO7
• Molecular Weight: 487.42 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)OC)cc1)C(=O)O
• InChI: InChI=1S/C20H26F5NO7/c1-3-31-16(17(27)28)13-14-5-7-15(8-6-14)32-12-10-26(18(29)30-2)9-4-11-33-20(24,25)19(21,22)23/h5-8,16H,3-4,9-13H2,1-2H3,(H,27,28)
• InChIKey: BRJRGGDJSYCIQW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.42
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (CID 22232610) is 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOC(F)(F)C(F)(F)F)C(=O)OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is BRJRGGDJSYCIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F5NO7/c1-3-31-16(17(27)28)13-14-5-7-15(8-6-14)32-12-10-26(18(29)30-2)9-4-11-33-20(24,25)19(21,22)23/h5-8,16H,3-4,9-13H2,1-2H3,(H,27,28).

What are the key properties of 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 487.42 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).