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

C17H16ClF3N2O5P+ — CID 67900245

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 CID: 67900245
• Molecular Formula: C17H16ClF3N2O5P+
• Molecular Weight: 451.75 g/mol
• Exact Mass: 451.04
• IUPAC Name: [2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
• SMILES: CO[P+](=O)N(C)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
• InChI: 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
• InChIKey: XLLQAUBOTFZYLF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).