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

C25H28F6N2O6 — CID 22233273

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

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233273) has the molecular formula C25H28F6N2O6 and a molecular weight of 566.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233273
• Molecular Formula: C25H28F6N2O6
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.19
• IUPAC Name: 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[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)Nc2ccccc2F)cc1)C(=O)O
• InChI: InChI=1S/C25H28F6N2O6/c1-2-37-21(22(34)35)16-17-8-10-18(11-9-17)38-15-13-33(12-5-14-39-25(30,31)24(27,28)29)23(36)32-20-7-4-3-6-19(20)26/h3-4,6-11,21H,2,5,12-16H2,1H3,(H,32,36)(H,34,35)
• InChIKey: DJJQKCPJZRKAEM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid (CID 22233273) is 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[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)Nc2ccccc2F)cc1)C(=O)O.

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

The InChIKey is DJJQKCPJZRKAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O6/c1-2-37-21(22(34)35)16-17-8-10-18(11-9-17)38-15-13-33(12-5-14-39-25(30,31)24(27,28)29)23(36)32-20-7-4-3-6-19(20)26/h3-4,6-11,21H,2,5,12-16H2,1H3,(H,32,36)(H,34,35).

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

2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 566.50 g/mol, XLogP of 5.33, 15 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-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).