[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate

C17H24F3NO8P2 — CID 102400525

IUPAC[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO8P2/c1-13(9-10-27-31(25,26)29-30(22,23)24)5-3-6-14(2)12-21-15-7-4-8-16(11-15)28-17(18,19)20/h4,6-9,11,21H,3,5,10,12H2,1-2H3,(H,25,26)(H2,22,23,24)/b13-9+,14-6+
InChIKeyHDAXGFSESGBCTE-WSPXSRFVSA-N
MW489.32 g/mol
LogP4.90
Rot. Bonds12

About [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 102400525) has the molecular formula C17H24F3NO8P2 and a molecular weight of 489.32 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID102400525
Molecular FormulaC17H24F3NO8P2
Molecular Weight489.32 g/mol
Exact Mass489.09
IUPAC Name[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO8P2/c1-13(9-10-27-31(25,26)29-30(22,23)24)5-3-6-14(2)12-21-15-7-4-8-16(11-15)28-17(18,19)20/h4,6-9,11,21H,3,5,10,12H2,1-2H3,(H,25,26)(H2,22,23,24)/b13-9+,14-6+
InChIKeyHDAXGFSESGBCTE-WSPXSRFVSA-N
XLogP4.90
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 173081827
[[(2E,6E)-3,7-dimethyl-8-(3-methylanilino)octa-2,6-dienoxy]-oxidophosphoryl] phosphate
CID 123132251
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10347039
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
azane;phosphono [(2E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 174684808
[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 123132253
[(2E,6E)-10-cyclopropylidene-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 100961461
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
[(2E,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10339229

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate (CID 102400525) is [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is HDAXGFSESGBCTE-WSPXSRFVSA-N. The full InChI is InChI=1S/C17H24F3NO8P2/c1-13(9-10-27-31(25,26)29-30(22,23)24)5-3-6-14(2)12-21-15-7-4-8-16(11-15)28-17(18,19)20/h4,6-9,11,21H,3,5,10,12H2,1-2H3,(H,25,26)(H2,22,23,24)/b13-9+,14-6+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 489.32 g/mol, XLogP of 4.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-[3-(trifluoromethoxy)anilino]octa-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 102400525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).