(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C28H45F3N4O10 — CID 170718887

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESNCCOCCOCCOCCOCC(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)=N/N
InChIInChI=1S/C28H45F3N4O10/c29-23-19-25(30)28(26(31)20-23)45-27(36)1-4-37-7-10-40-13-14-42-12-9-39-6-3-34-21-24(35-33)22-44-18-17-43-16-15-41-11-8-38-5-2-32/h19-21H,1-18,22,32-33H2/b34-21+,35-24+
InChIKeyUZBQHNQDHRFQJT-UTSBQEPASA-N
MW654.68 g/mol
LogP0.88
Rot. Bonds30

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170718887) has the molecular formula C28H45F3N4O10 and a molecular weight of 654.68 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID170718887
Molecular FormulaC28H45F3N4O10
Molecular Weight654.68 g/mol
Exact Mass654.31
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESNCCOCCOCCOCCOCC(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)=N/N
InChIInChI=1S/C28H45F3N4O10/c29-23-19-25(30)28(26(31)20-23)45-27(36)1-4-37-7-10-40-13-14-42-12-9-39-6-3-34-21-24(35-33)22-44-18-17-43-16-15-41-11-8-38-5-2-32/h19-21H,1-18,22,32-33H2/b34-21+,35-24+
InChIKeyUZBQHNQDHRFQJT-UTSBQEPASA-N
XLogP0.88
TPSA176.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170718887) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is NCCOCCOCCOCCOCC(/C=N/CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)=N/N.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is UZBQHNQDHRFQJT-UTSBQEPASA-N. The full InChI is InChI=1S/C28H45F3N4O10/c29-23-19-25(30)28(26(31)20-23)45-27(36)1-4-37-7-10-40-13-14-42-12-9-39-6-3-34-21-24(35-33)22-44-18-17-43-16-15-41-11-8-38-5-2-32/h19-21H,1-18,22,32-33H2/b34-21+,35-24+.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 654.68 g/mol, XLogP of 0.88, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170718887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).