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

C25H25F8NO7 — CID 22231862

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

2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231862) has the molecular formula C25H25F8NO7 and a molecular weight of 603.46 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231862
• Molecular Formula: C25H25F8NO7
• Molecular Weight: 603.46 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H25F8NO7/c1-2-38-20(21(35)36)14-16-6-8-18(9-7-16)39-12-10-34(22(37)41-19-5-3-4-17(26)15-19)11-13-40-25(32,33)23(27,28)24(29,30)31/h3-9,15,20H,2,10-14H2,1H3,(H,35,36)
• InChIKey: QLNVMTKRXPVAGA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	5.54
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-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (CID 22231862) is 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[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-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O.

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

The InChIKey is QLNVMTKRXPVAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F8NO7/c1-2-38-20(21(35)36)14-16-6-8-18(9-7-16)39-12-10-34(22(37)41-19-5-3-4-17(26)15-19)11-13-40-25(32,33)23(27,28)24(29,30)31/h3-9,15,20H,2,10-14H2,1H3,(H,35,36).

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

2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 603.46 g/mol, XLogP of 5.54, 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-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).