sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate

C17H14ClF3N3NaO6 — CID 67922644

IUPACsodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
SMILESCC(COCC(=O)[O-])Nc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C17H15ClF3N3O6.Na/c1-9(7-29-8-15(25)26)23-13-5-11(2-3-14(13)24(27)28)30-16-12(18)4-10(6-22-16)17(19,20)21;/h2-6,9,23H,7-8H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyCIPTVLLXSDGWGK-UHFFFAOYSA-M
MW471.75 g/mol
LogP0.03
Rot. Bonds9

About sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate

sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate (PubChem CID 67922644) has the molecular formula C17H14ClF3N3NaO6 and a molecular weight of 471.75 g/mol. Its IUPAC name is sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
PubChem CID67922644
Molecular FormulaC17H14ClF3N3NaO6
Molecular Weight471.75 g/mol
Exact Mass471.04
IUPAC Namesodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
SMILESCC(COCC(=O)[O-])Nc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C17H15ClF3N3O6.Na/c1-9(7-29-8-15(25)26)23-13-5-11(2-3-14(13)24(27)28)30-16-12(18)4-10(6-22-16)17(19,20)21;/h2-6,9,23H,7-8H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyCIPTVLLXSDGWGK-UHFFFAOYSA-M
XLogP0.03
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.75
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate?
The IUPAC name of sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate (CID 67922644) is sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate.
What is the SMILES notation for sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate?
The canonical SMILES for sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate is CC(COCC(=O)[O-])Nc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate?
The InChIKey is CIPTVLLXSDGWGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClF3N3O6.Na/c1-9(7-29-8-15(25)26)23-13-5-11(2-3-14(13)24(27)28)30-16-12(18)4-10(6-22-16)17(19,20)21;/h2-6,9,23H,7-8H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate?
sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate has a molecular weight of 471.75 g/mol, XLogP of 0.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate is sourced from PubChem (CID 67922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).