2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C27H34F3NO7 — CID 22233756

About 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22233756) has the molecular formula C27H34F3NO7 and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233756
• Molecular Formula: C27H34F3NO7
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C27H34F3NO7/c1-3-5-6-9-16-31(26(34)37-22-10-7-8-11-23(22)38-27(28,29)30)17-18-36-21-14-12-20(13-15-21)19-24(25(32)33)35-4-2/h7-8,10-15,24H,3-6,9,16-19H2,1-2H3,(H,32,33)
• InChIKey: BCBLXOOFXVOIHF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22233756) is 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1OC(F)(F)F.

What is the InChIKey of 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is BCBLXOOFXVOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO7/c1-3-5-6-9-16-31(26(34)37-22-10-7-8-11-23(22)38-27(28,29)30)17-18-36-21-14-12-20(13-15-21)19-24(25(32)33)35-4-2/h7-8,10-15,24H,3-6,9,16-19H2,1-2H3,(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 541.56 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).