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

C25H26F8N2O6 — CID 22230852

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

2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230852) has the molecular formula C25H26F8N2O6 and a molecular weight of 602.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-[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-fluorophenyl)carbamoyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230852
• Molecular Formula: C25H26F8N2O6
• Molecular Weight: 602.48 g/mol
• Exact Mass: 602.17
• IUPAC Name: 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-[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)Nc2cccc(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H26F8N2O6/c1-2-39-20(21(36)37)14-16-6-8-19(9-7-16)40-12-10-35(22(38)34-18-5-3-4-17(26)15-18)11-13-41-25(32,33)23(27,28)24(29,30)31/h3-9,15,20H,2,10-14H2,1H3,(H,34,38)(H,36,37)
• InChIKey: RVJFOXJKYFNRIB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	5.58
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-[(3-fluorophenyl)carbamoyl-[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-fluorophenyl)carbamoyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid (CID 22230852) is 2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-[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-fluorophenyl)carbamoyl-[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-fluorophenyl)carbamoyl-[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)Nc2cccc(F)c2)cc1)C(=O)O.

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

The InChIKey is RVJFOXJKYFNRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8N2O6/c1-2-39-20(21(36)37)14-16-6-8-19(9-7-16)40-12-10-35(22(38)34-18-5-3-4-17(26)15-18)11-13-41-25(32,33)23(27,28)24(29,30)31/h3-9,15,20H,2,10-14H2,1H3,(H,34,38)(H,36,37).

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

2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 602.48 g/mol, XLogP of 5.58, 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-[(3-fluorophenyl)carbamoyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).