2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

C24H33F7N2O5 — CID 22230033

About 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230033) has the molecular formula C24H33F7N2O5 and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230033
• Molecular Formula: C24H33F7N2O5
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCNC(=O)N(CCCCC(F)(F)C(F)(F)C(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C24H33F7N2O5/c1-3-12-32-21(36)33(13-6-5-11-22(25,26)23(27,28)24(29,30)31)14-15-38-18-9-7-17(8-10-18)16-19(20(34)35)37-4-2/h7-10,19H,3-6,11-16H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: SIBONPJBEYDXEH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid (CID 22230033) is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is CCCNC(=O)N(CCCCC(F)(F)C(F)(F)C(F)(F)F)CCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is SIBONPJBEYDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F7N2O5/c1-3-12-32-21(36)33(13-6-5-11-22(25,26)23(27,28)24(29,30)31)14-15-38-18-9-7-17(8-10-18)16-19(20(34)35)37-4-2/h7-10,19H,3-6,11-16H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 562.52 g/mol, XLogP of 5.52, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).