sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate

C11H9Cl3NNaO5 — CID 88620129

IUPACsodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate
SMILESNC(=O)c1c(Cl)cc(Cl)c(OCCOCC(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C11H10Cl3NO5.Na/c12-5-3-6(13)10(9(14)8(5)11(15)18)20-2-1-19-4-7(16)17;/h3H,1-2,4H2,(H2,15,18)(H,16,17);/q;+1/p-1
InChIKeyOCJAWUDPHCWPRG-UHFFFAOYSA-M
MW364.54 g/mol
LogP-2.11
Rot. Bonds7

About sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate

sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate (PubChem CID 88620129) has the molecular formula C11H9Cl3NNaO5 and a molecular weight of 364.54 g/mol. Its IUPAC name is sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate
PubChem CID88620129
Molecular FormulaC11H9Cl3NNaO5
Molecular Weight364.54 g/mol
Exact Mass362.94
IUPAC Namesodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate
SMILESNC(=O)c1c(Cl)cc(Cl)c(OCCOCC(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C11H10Cl3NO5.Na/c12-5-3-6(13)10(9(14)8(5)11(15)18)20-2-1-19-4-7(16)17;/h3H,1-2,4H2,(H2,15,18)(H,16,17);/q;+1/p-1
InChIKeyOCJAWUDPHCWPRG-UHFFFAOYSA-M
XLogP-2.11
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate?
The IUPAC name of sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate (CID 88620129) is sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate.
What is the SMILES notation for sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate?
The canonical SMILES for sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate is NC(=O)c1c(Cl)cc(Cl)c(OCCOCC(=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate?
The InChIKey is OCJAWUDPHCWPRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10Cl3NO5.Na/c12-5-3-6(13)10(9(14)8(5)11(15)18)20-2-1-19-4-7(16)17;/h3H,1-2,4H2,(H2,15,18)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate?
sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate has a molecular weight of 364.54 g/mol, XLogP of -2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(3-carbamoyl-2,4,6-trichlorophenoxy)ethoxy]acetate is sourced from PubChem (CID 88620129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).