2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid

C21H26F7NO7 — CID 22230566

About 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230566) has the molecular formula C21H26F7NO7 and a molecular weight of 537.43 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230566
• Molecular Formula: C21H26F7NO7
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCOC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H26F7NO7/c1-3-33-16(17(30)31)13-14-5-7-15(8-6-14)35-11-9-29(18(32)34-4-2)10-12-36-21(27,28)19(22,23)20(24,25)26/h5-8,16H,3-4,9-13H2,1-2H3,(H,30,31)
• InChIKey: HVXLDJPJISRZBT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (CID 22230566) is 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is CCOC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCOC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is HVXLDJPJISRZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F7NO7/c1-3-33-16(17(30)31)13-14-5-7-15(8-6-14)35-11-9-29(18(32)34-4-2)10-12-36-21(27,28)19(22,23)20(24,25)26/h5-8,16H,3-4,9-13H2,1-2H3,(H,30,31).

What are the key properties of 2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 537.43 g/mol, XLogP of 4.36, 15 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-[ethoxycarbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).