[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium

C17H16ClF3N2O5P+ — CID 67900245

IUPAC[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
SMILESCO[P+](=O)N(C)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H16ClF3N2O5P/c1-10(16(24)23(2)29(25)26-3)27-12-4-6-13(7-5-12)28-15-14(18)8-11(9-22-15)17(19,20)21/h4-10H,1-3H3/q+1
InChIKeyXLLQAUBOTFZYLF-UHFFFAOYSA-N
MW451.75 g/mol
LogP5.08
Rot. Bonds7

About [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium

[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium (PubChem CID 67900245) has the molecular formula C17H16ClF3N2O5P+ and a molecular weight of 451.75 g/mol. Its IUPAC name is [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
PubChem CID67900245
Molecular FormulaC17H16ClF3N2O5P+
Molecular Weight451.75 g/mol
Exact Mass451.04
IUPAC Name[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
SMILESCO[P+](=O)N(C)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H16ClF3N2O5P/c1-10(16(24)23(2)29(25)26-3)27-12-4-6-13(7-5-12)28-15-14(18)8-11(9-22-15)17(19,20)21/h4-10H,1-3H3/q+1
InChIKeyXLLQAUBOTFZYLF-UHFFFAOYSA-N
XLogP5.08
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium?
The IUPAC name of [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium (CID 67900245) is [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium.
What is the SMILES notation for [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium?
The canonical SMILES for [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium is CO[P+](=O)N(C)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium?
The InChIKey is XLLQAUBOTFZYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O5P/c1-10(16(24)23(2)29(25)26-3)27-12-4-6-13(7-5-12)28-15-14(18)8-11(9-22-15)17(19,20)21/h4-10H,1-3H3/q+1.
What are the key properties of [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium?
[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium has a molecular weight of 451.75 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium is sourced from PubChem (CID 67900245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).