2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C28H32F7NO6 — CID 22232950

About 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22232950) has the molecular formula C28H32F7NO6 and a molecular weight of 611.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22232950
• Molecular Formula: C28H32F7NO6
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.21
• IUPAC Name: 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C28H32F7NO6/c1-2-40-23(24(37)38)18-20-10-12-22(13-11-20)41-17-16-36(25(39)42-19-21-8-4-3-5-9-21)15-7-6-14-26(29,30)27(31,32)28(33,34)35/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H,37,38)
• InChIKey: UKEQZXOYCMZLEL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	6.74
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(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22232950) is 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OCc2ccccc2)cc1)C(=O)O.

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

The InChIKey is UKEQZXOYCMZLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F7NO6/c1-2-40-23(24(37)38)18-20-10-12-22(13-11-20)41-17-16-36(25(39)42-19-21-8-4-3-5-9-21)15-7-6-14-26(29,30)27(31,32)28(33,34)35/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H,37,38).

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

2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 611.55 g/mol, XLogP of 6.74, 17 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(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).