2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C28H29F10NO6 — CID 22233500

About 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22233500) has the molecular formula C28H29F10NO6 and a molecular weight of 665.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22233500
• Molecular Formula: C28H29F10NO6
• Molecular Weight: 665.52 g/mol
• Exact Mass: 665.18
• IUPAC Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C28H29F10NO6/c1-2-43-22(23(40)41)16-18-8-10-20(11-9-18)44-15-14-39(13-4-3-12-25(29,30)27(34,35)28(36,37)38)24(42)45-21-7-5-6-19(17-21)26(31,32)33/h5-11,17,22H,2-4,12-16H2,1H3,(H,40,41)
• InChIKey: BMKSLWHOHHBRNN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.52
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
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-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22233500) is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is BMKSLWHOHHBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F10NO6/c1-2-43-22(23(40)41)16-18-8-10-20(11-9-18)44-15-14-39(13-4-3-12-25(29,30)27(34,35)28(36,37)38)24(42)45-21-7-5-6-19(17-21)26(31,32)33/h5-11,17,22H,2-4,12-16H2,1H3,(H,40,41).

What are the key properties of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 665.52 g/mol, XLogP of 7.62, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).