3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate

C76H67Br2F25N2O28 — CID 159479557

About 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate

3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate (PubChem CID 159479557) has the molecular formula C76H67Br2F25N2O28 and a molecular weight of 2091.12 g/mol. Its IUPAC name is 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 159479557
• Molecular Formula: C76H67Br2F25N2O28
• Molecular Weight: 2091.12 g/mol
• Exact Mass: 2088.18
• IUPAC Name: 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate
• SMILES: O=C(CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.O=C(CCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(CCOCCOCCOCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C22H16F10O7.C19H16Br2F5NO7.C19H18F5NO7.C16H17F5O7/c23-11-13(25)17(29)21(18(30)14(11)26)38-9(33)1-3-35-5-7-37-8-6-36-4-2-10(34)39-22-19(31)15(27)12(24)16(28)20(22)32;20-10-11(21)19(30)27(18(10)29)2-4-32-6-8-33-7-5-31-3-1-9(28)34-17-15(25)13(23)12(22)14(24)16(17)26;20-14-15(21)17(23)19(18(24)16(14)22)32-13(28)3-5-29-7-9-31-10-8-30-6-4-25-11(26)1-2-12(25)27;17-11-12(18)14(20)16(15(21)13(11)19)28-10(24)2-4-26-6-8-27-7-5-25-3-1-9(22)23/h1-8H2;1-8H2;1-2H,3-10H2;1-8H2,(H,22,23)
• InChIKey: LWVDHHHETNXYQX-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 354.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.12
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate (CID 159479557) is 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate is O=C(CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.O=C(CCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(CCOCCOCCOCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate?

The InChIKey is LWVDHHHETNXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F10O7.C19H16Br2F5NO7.C19H18F5NO7.C16H17F5O7/c23-11-13(25)17(29)21(18(30)14(11)26)38-9(33)1-3-35-5-7-37-8-6-36-4-2-10(34)39-22-19(31)15(27)12(24)16(28)20(22)32;20-10-11(21)19(30)27(18(10)29)2-4-32-6-8-33-7-5-31-3-1-9(28)34-17-15(25)13(23)12(22)14(24)16(17)26;20-14-15(21)17(23)19(18(24)16(14)22)32-13(28)3-5-29-7-9-31-10-8-30-6-4-25-11(26)1-2-12(25)27;17-11-12(18)14(20)16(15(21)13(11)19)28-10(24)2-4-26-6-8-27-7-5-25-3-1-9(22)23/h1-8H2;1-8H2;1-2H,3-10H2;1-8H2,(H,22,23).

What are the key properties of 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate?

3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate has a molecular weight of 2091.12 g/mol, XLogP of 11.37, 53 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoic acid;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 159479557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).