2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid

C28H29F11N2O5 — CID 22230792

About 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230792) has the molecular formula C28H29F11N2O5 and a molecular weight of 682.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230792
• Molecular Formula: C28H29F11N2O5
• Molecular Weight: 682.53 g/mol
• Exact Mass: 682.19
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCCc2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C28H29F11N2O5/c1-2-45-21(22(42)43)16-19-8-10-20(11-9-19)46-15-14-41(23(44)40-13-12-18-6-4-3-5-7-18)17-24(29,30)25(31,32)26(33,34)27(35,36)28(37,38)39/h3-11,21H,2,12-17H2,1H3,(H,40,44)(H,42,43)
• InChIKey: MYXQGMNISMQTKH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid (CID 22230792) is 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCCc2ccccc2)cc1)C(=O)O.

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

The InChIKey is MYXQGMNISMQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F11N2O5/c1-2-45-21(22(42)43)16-19-8-10-20(11-9-19)46-15-14-41(23(44)40-13-12-18-6-4-3-5-7-18)17-24(29,30)25(31,32)26(33,34)27(35,36)28(37,38)39/h3-11,21H,2,12-17H2,1H3,(H,40,44)(H,42,43).

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

2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 682.53 g/mol, XLogP of 6.46, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-phenylethylcarbamoyl(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).