2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C27H32F6N2O6 — CID 22232404

About 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232404) has the molecular formula C27H32F6N2O6 and a molecular weight of 594.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232404
• Molecular Formula: C27H32F6N2O6
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.22
• IUPAC Name: 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H32F6N2O6/c1-2-39-23(24(36)37)18-19-6-10-21(11-7-19)40-17-16-35(15-5-3-4-14-26(28,29)30)25(38)34-20-8-12-22(13-9-20)41-27(31,32)33/h6-13,23H,2-5,14-18H2,1H3,(H,34,38)(H,36,37)
• InChIKey: YJHZIPIRBFAZHL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22232404) is 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(F)(F)F)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is YJHZIPIRBFAZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O6/c1-2-39-23(24(36)37)18-19-6-10-21(11-7-19)40-17-16-35(15-5-3-4-14-26(28,29)30)25(38)34-20-8-12-22(13-9-20)41-27(31,32)33/h6-13,23H,2-5,14-18H2,1H3,(H,34,38)(H,36,37).

What are the key properties of 2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 594.55 g/mol, XLogP of 6.65, 16 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-[6,6,6-trifluorohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).