potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride

C46H53ClF6KN2O7P — CID 159370000

IUPACpotassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride
SMILESC1CCOC1.CC(C)(C)[O-].CO/C=C/c1cnc(OC)cc1C(F)(F)F.COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COc1cc(C(F)(F)F)c(C=O)cn1.[Cl-].[K+]
InChIInChI=1S/C20H20OP.C10H10F3NO2.C8H6F3NO2.C4H8O.C4H9O.ClH.K/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-15-4-3-7-6-14-9(16-2)5-8(7)10(11,12)13;1-14-7-2-6(8(9,10)11)5(4-13)3-12-7;1-2-4-5-3-1;1-4(2,3)5;;/h2-16H,17H2,1H3;3-6H,1-2H3;2-4H,1H3;1-4H2;1-3H3;1H;/q+1;;;;-1;;+1/p-1/b;4-3+;;;;;
InChIKeyZAWUPQZUYBUZHR-ULGHKEEBSA-M
MW965.45 g/mol
LogP3.18
Rot. Bonds10

About potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride

potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride (PubChem CID 159370000) has the molecular formula C46H53ClF6KN2O7P and a molecular weight of 965.45 g/mol. Its IUPAC name is potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride.

Molecular Properties

Compound Namepotassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride
PubChem CID159370000
Molecular FormulaC46H53ClF6KN2O7P
Molecular Weight965.45 g/mol
Exact Mass964.28
IUPAC Namepotassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride
SMILESC1CCOC1.CC(C)(C)[O-].CO/C=C/c1cnc(OC)cc1C(F)(F)F.COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COc1cc(C(F)(F)F)c(C=O)cn1.[Cl-].[K+]
InChIInChI=1S/C20H20OP.C10H10F3NO2.C8H6F3NO2.C4H8O.C4H9O.ClH.K/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-15-4-3-7-6-14-9(16-2)5-8(7)10(11,12)13;1-14-7-2-6(8(9,10)11)5(4-13)3-12-7;1-2-4-5-3-1;1-4(2,3)5;;/h2-16H,17H2,1H3;3-6H,1-2H3;2-4H,1H3;1-4H2;1-3H3;1H;/q+1;;;;-1;;+1/p-1/b;4-3+;;;;;
InChIKeyZAWUPQZUYBUZHR-ULGHKEEBSA-M
XLogP3.18
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500965.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride?
The IUPAC name of potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride (CID 159370000) is potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride.
What is the SMILES notation for potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride?
The canonical SMILES for potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride is C1CCOC1.CC(C)(C)[O-].CO/C=C/c1cnc(OC)cc1C(F)(F)F.COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COc1cc(C(F)(F)F)c(C=O)cn1.[Cl-].[K+].
What is the InChIKey of potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride?
The InChIKey is ZAWUPQZUYBUZHR-ULGHKEEBSA-M. The full InChI is InChI=1S/C20H20OP.C10H10F3NO2.C8H6F3NO2.C4H8O.C4H9O.ClH.K/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-15-4-3-7-6-14-9(16-2)5-8(7)10(11,12)13;1-14-7-2-6(8(9,10)11)5(4-13)3-12-7;1-2-4-5-3-1;1-4(2,3)5;;/h2-16H,17H2,1H3;3-6H,1-2H3;2-4H,1H3;1-4H2;1-3H3;1H;/q+1;;;;-1;;+1/p-1/b;4-3+;;;;;.
What are the key properties of potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride?
potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride has a molecular weight of 965.45 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-methoxy-5-[(E)-2-methoxyethenyl]-4-(trifluoromethyl)pyridine;methoxymethyl(triphenyl)phosphanium;6-methoxy-4-(trifluoromethyl)pyridine-3-carbaldehyde;2-methylpropan-2-olate;oxolane;chloride is sourced from PubChem (CID 159370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).