[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate

C17H21F3NO7P2-3 — CID 123132281

IUPAC[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C17H24F3NO7P2/c1-13(10-11-27-30(25,26)28-29(22,23)24)6-5-7-14(2)12-21-16-9-4-3-8-15(16)17(18,19)20/h3-4,7-10,21H,5-6,11-12H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/b13-10+,14-7+
InChIKeyILARFZIZGCXZSM-KIYZNAMYSA-K
MW470.30 g/mol
LogP3.12
Rot. Bonds11

About [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate

[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate (PubChem CID 123132281) has the molecular formula C17H21F3NO7P2-3 and a molecular weight of 470.30 g/mol. Its IUPAC name is [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate
PubChem CID123132281
Molecular FormulaC17H21F3NO7P2-3
Molecular Weight470.30 g/mol
Exact Mass470.08
IUPAC Name[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C17H24F3NO7P2/c1-13(10-11-27-30(25,26)28-29(22,23)24)6-5-7-14(2)12-21-16-9-4-3-8-15(16)17(18,19)20/h3-4,7-10,21H,5-6,11-12H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/b13-10+,14-7+
InChIKeyILARFZIZGCXZSM-KIYZNAMYSA-K
XLogP3.12
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The IUPAC name of [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate (CID 123132281) is [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The canonical SMILES for [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CNc1ccccc1C(F)(F)F.
What is the InChIKey of [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
The InChIKey is ILARFZIZGCXZSM-KIYZNAMYSA-K. The full InChI is InChI=1S/C17H24F3NO7P2/c1-13(10-11-27-30(25,26)28-29(22,23)24)6-5-7-14(2)12-21-16-9-4-3-8-15(16)17(18,19)20/h3-4,7-10,21H,5-6,11-12H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/b13-10+,14-7+.
What are the key properties of [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate?
[[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate has a molecular weight of 470.30 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E,6E)-3,7-dimethyl-8-[2-(trifluoromethyl)anilino]octa-2,6-dienoxy]-oxidophosphoryl] phosphate is sourced from PubChem (CID 123132281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).