(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate

C33H53F4NO6 — CID 171841436

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171841436) has the molecular formula C33H53F4NO6 and a molecular weight of 635.78 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171841436
• Molecular Formula: C33H53F4NO6
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.38
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C33H53F4NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(39)38-19-21-42-23-25-43-24-22-41-20-18-30(40)44-33-31(36)27(34)26-28(35)32(33)37/h26H,2-25H2,1H3,(H,38,39)
• InChIKey: NDRTZYMLZOCQKC-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	7.97
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate (CID 171841436) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate is CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is NDRTZYMLZOCQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53F4NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(39)38-19-21-42-23-25-43-24-22-41-20-18-30(40)44-33-31(36)27(34)26-28(35)32(33)37/h26H,2-25H2,1H3,(H,38,39).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 635.78 g/mol, XLogP of 7.97, 29 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-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171841436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).