2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C26H28F7NO8 — CID 22230124

About 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22230124) has the molecular formula C26H28F7NO8 and a molecular weight of 615.50 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230124
• Molecular Formula: C26H28F7NO8
• Molecular Weight: 615.50 g/mol
• Exact Mass: 615.17
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2ccc(OC)cc2)cc1)C(=O)O
• InChI: InChI=1S/C26H28F7NO8/c1-3-39-21(22(35)36)16-17-4-6-19(7-5-17)40-14-12-34(23(37)42-20-10-8-18(38-2)9-11-20)13-15-41-26(32,33)24(27,28)25(29,30)31/h4-11,21H,3,12-16H2,1-2H3,(H,35,36)
• InChIKey: KOCBPHMRLVZWRW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22230124) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]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-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2ccc(OC)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-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is KOCBPHMRLVZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7NO8/c1-3-39-21(22(35)36)16-17-4-6-19(7-5-17)40-14-12-34(23(37)42-20-10-8-18(38-2)9-11-20)13-15-41-26(32,33)24(27,28)25(29,30)31/h4-11,21H,3,12-16H2,1-2H3,(H,35,36).

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

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 615.50 g/mol, XLogP of 5.41, 16 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).