(2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate

C24H27F4N3O8 — CID 170128204

About (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate (PubChem CID 170128204) has the molecular formula C24H27F4N3O8 and a molecular weight of 561.49 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate
• PubChem CID: 170128204
• Molecular Formula: C24H27F4N3O8
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.17
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate
• SMILES: O=C(CCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H27F4N3O8/c25-15-14-16(26)23(28)24(22(15)27)39-21(36)6-12-37-10-1-7-29-18(33)5-11-38-13-8-30-17(32)4-9-31-19(34)2-3-20(31)35/h2-3,14H,1,4-13H2,(H,29,33)(H,30,32)
• InChIKey: NQZIEAZFTYLJFM-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate (CID 170128204) is (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate is O=C(CCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate?

The InChIKey is NQZIEAZFTYLJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O8/c25-15-14-16(26)23(28)24(22(15)27)39-21(36)6-12-37-10-1-7-29-18(33)5-11-38-13-8-30-17(32)4-9-31-19(34)2-3-20(31)35/h2-3,14H,1,4-13H2,(H,29,33)(H,30,32).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate has a molecular weight of 561.49 g/mol, XLogP of 0.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[3-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]propoxy]propanoate is sourced from PubChem (CID 170128204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).