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

C35H49F4NO6 — CID 171841642

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

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171841642) has the molecular formula C35H49F4NO6 and a molecular weight of 655.77 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171841642
• Molecular Formula: C35H49F4NO6
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.35
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C35H49F4NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(41)40-21-23-44-25-27-45-26-24-43-22-20-32(42)46-35-33(38)29(36)28-30(37)34(35)39/h6-7,9-10,12-13,15-16,28H,2-5,8,11,14,17-27H2,1H3,(H,40,41)/b7-6-,10-9-,13-12-,16-15-
• InChIKey: DCEDJFLUIZDEHM-DOFZRALJSA-N
• XLogP: 7.85
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 171841642) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

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

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

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

The InChIKey is DCEDJFLUIZDEHM-DOFZRALJSA-N. The full InChI is InChI=1S/C35H49F4NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(41)40-21-23-44-25-27-45-26-24-43-22-20-32(42)46-35-33(38)29(36)28-30(37)34(35)39/h6-7,9-10,12-13,15-16,28H,2-5,8,11,14,17-27H2,1H3,(H,40,41)/b7-6-,10-9-,13-12-,16-15-.

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

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 655.77 g/mol, XLogP of 7.85, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171841642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).