3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H30F13NO6 — CID 22233638

About 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233638) has the molecular formula C26H30F13NO6 and a molecular weight of 699.50 g/mol. Its IUPAC name is 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233638
• Molecular Formula: C26H30F13NO6
• Molecular Weight: 699.50 g/mol
• Exact Mass: 699.19
• IUPAC Name: 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C26H30F13NO6/c1-5-44-17(18(41)42)12-15-6-8-16(9-7-15)45-11-10-40(19(43)46-14-20(2,3)4)13-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h6-9,17H,5,10-14H2,1-4H3,(H,41,42)
• InChIKey: AMDNEIZVFHGIJZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.50
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233638) is 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is AMDNEIZVFHGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F13NO6/c1-5-44-17(18(41)42)12-15-6-8-16(9-7-15)45-11-10-40(19(43)46-14-20(2,3)4)13-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h6-9,17H,5,10-14H2,1-4H3,(H,41,42).

What are the key properties of 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 699.50 g/mol, XLogP of 7.32, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2,2-dimethylpropoxycarbonyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).