(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C39H57F4NO8 — CID 171841503

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171841503) has the molecular formula C39H57F4NO8 and a molecular weight of 743.88 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171841503
• Molecular Formula: C39H57F4NO8
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.40
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C39H57F4NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)44-21-23-48-25-27-50-29-31-51-30-28-49-26-24-47-22-20-36(46)52-39-37(42)33(40)32-34(41)38(39)43/h6-7,9-10,12-13,15-16,32H,2-5,8,11,14,17-31H2,1H3,(H,44,45)/b7-6-,10-9-,13-12-,16-15-
• InChIKey: XVLVFGAEFJEFAQ-DOFZRALJSA-N
• XLogP: 7.88
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 171841503) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is XVLVFGAEFJEFAQ-DOFZRALJSA-N. The full InChI is InChI=1S/C39H57F4NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)44-21-23-48-25-27-50-29-31-51-30-28-49-26-24-47-22-20-36(46)52-39-37(42)33(40)32-34(41)38(39)43/h6-7,9-10,12-13,15-16,32H,2-5,8,11,14,17-31H2,1H3,(H,44,45)/b7-6-,10-9-,13-12-,16-15-.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 743.88 g/mol, XLogP of 7.88, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171841503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).