3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O10 — CID 175703596

About 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175703596) has the molecular formula C22H25F3N2O10 and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175703596
• Molecular Formula: C22H25F3N2O10
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CCOCCOCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C20H24N2O8.C2HF3O2/c23-17-4-3-16(19(26)21-17)22-12-13-11-14(1-2-15(13)20(22)27)30-10-9-29-8-7-28-6-5-18(24)25;3-2(4,5)1(6)7/h1-2,11,16H,3-10,12H2,(H,24,25)(H,21,23,26);(H,6,7)
• InChIKey: FLGBKVGAFCHWBV-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 168.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid (CID 175703596) is 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCOCCOCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FLGBKVGAFCHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8.C2HF3O2/c23-17-4-3-16(19(26)21-17)22-12-13-11-14(1-2-15(13)20(22)27)30-10-9-29-8-7-28-6-5-18(24)25;3-2(4,5)1(6)7/h1-2,11,16H,3-10,12H2,(H,24,25)(H,21,23,26);(H,6,7).

What are the key properties of 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?

3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 534.44 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175703596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).