2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate

C11H14Cl3NO4 — CID 23841

IUPAC2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-].[NH3+]CCO
InChIInChI=1S/C9H7Cl3O3.C2H7NO/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12;3-1-2-4/h2-4H,1H3,(H,13,14);4H,1-3H2
InChIKeyMKBCHJJOUBFJIP-UHFFFAOYSA-N
MW330.60 g/mol
LogP0.38
Rot. Bonds4

About 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate

2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 23841) has the molecular formula C11H14Cl3NO4 and a molecular weight of 330.60 g/mol. Its IUPAC name is 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID23841
Molecular FormulaC11H14Cl3NO4
Molecular Weight330.60 g/mol
Exact Mass329.00
IUPAC Name2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-].[NH3+]CCO
InChIInChI=1S/C9H7Cl3O3.C2H7NO/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12;3-1-2-4/h2-4H,1H3,(H,13,14);4H,1-3H2
InChIKeyMKBCHJJOUBFJIP-UHFFFAOYSA-N
XLogP0.38
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797
2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 138394605
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate (CID 23841) is 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-].[NH3+]CCO.
What is the InChIKey of 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is MKBCHJJOUBFJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O3.C2H7NO/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12;3-1-2-4/h2-4H,1H3,(H,13,14);4H,1-3H2.
What are the key properties of 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate?
2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 330.60 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 23841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).