(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate

C22H31F5N2O8 — CID 166480186

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 166480186) has the molecular formula C22H31F5N2O8 and a molecular weight of 546.49 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 166480186
• Molecular Formula: C22H31F5N2O8
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.20
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: NCCOCCOCCOCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C22H31F5N2O8/c23-17-18(24)20(26)22(21(27)19(17)25)37-16(31)2-6-33-10-9-32-5-1-15(30)29-4-8-35-12-14-36-13-11-34-7-3-28/h1-14,28H2,(H,29,30)
• InChIKey: ZECCDVIKXUKUSF-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate (CID 166480186) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate is NCCOCCOCCOCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is ZECCDVIKXUKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5N2O8/c23-17-18(24)20(26)22(21(27)19(17)25)37-16(31)2-6-33-10-9-32-5-1-15(30)29-4-8-35-12-14-36-13-11-34-7-3-28/h1-14,28H2,(H,29,30).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 546.49 g/mol, XLogP of 1.23, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 166480186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).