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

C23H29F9N2O6 — CID 22234566

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234566) has the molecular formula C23H29F9N2O6 and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234566
• Molecular Formula: C23H29F9N2O6
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.19
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCNC(=O)N(CCOc1ccc(CC(OCC)C(=O)O)cc1)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H29F9N2O6/c1-3-9-33-19(37)34(11-13-40-23(31,32)21(26,27)20(24,25)22(28,29)30)10-12-39-16-7-5-15(6-8-16)14-17(18(35)36)38-4-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: OETUNUYOMVROIJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22234566) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

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

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

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

The InChIKey is OETUNUYOMVROIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F9N2O6/c1-3-9-33-19(37)34(11-13-40-23(31,32)21(26,27)20(24,25)22(28,29)30)10-12-39-16-7-5-15(6-8-16)14-17(18(35)36)38-4-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,33,37)(H,35,36).

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 600.48 g/mol, XLogP of 4.96, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).