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

C26H26F10N2O6 — CID 22233794

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233794) has the molecular formula C26H26F10N2O6 and a molecular weight of 652.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233794
• Molecular Formula: C26H26F10N2O6
• Molecular Weight: 652.48 g/mol
• Exact Mass: 652.16
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C26H26F10N2O6/c1-2-42-20(21(39)40)15-16-3-9-19(10-4-16)43-13-11-38(12-14-44-26(35,36)24(30,31)25(32,33)34)22(41)37-18-7-5-17(6-8-18)23(27,28)29/h3-10,20H,2,11-15H2,1H3,(H,37,41)(H,39,40)
• InChIKey: WOSNHXMNPSHCPN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.48
LogP ≤ 5	6.46
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-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22233794) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.

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

The InChIKey is WOSNHXMNPSHCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F10N2O6/c1-2-42-20(21(39)40)15-16-3-9-19(10-4-16)43-13-11-38(12-14-44-26(35,36)24(30,31)25(32,33)34)22(41)37-18-7-5-17(6-8-18)23(27,28)29/h3-10,20H,2,11-15H2,1H3,(H,37,41)(H,39,40).

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 652.48 g/mol, XLogP of 6.46, 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-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).