2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate

C11H11Cl3O4 — CID 518191

IUPAC2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCCO
InChIInChI=1S/C11H11Cl3O4/c1-6(11(16)17-3-2-15)18-10-5-8(13)7(12)4-9(10)14/h4-6,15H,2-3H2,1H3
InChIKeyPDVSFMMXQVCJGE-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.95
Rot. Bonds5

About 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate

2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 518191) has the molecular formula C11H11Cl3O4 and a molecular weight of 313.56 g/mol. Its IUPAC name is 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID518191
Molecular FormulaC11H11Cl3O4
Molecular Weight313.56 g/mol
Exact Mass311.97
IUPAC Name2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCCO
InChIInChI=1S/C11H11Cl3O4/c1-6(11(16)17-3-2-15)18-10-5-8(13)7(12)4-9(10)14/h4-6,15H,2-3H2,1H3
InChIKeyPDVSFMMXQVCJGE-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate (CID 518191) is 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is PDVSFMMXQVCJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O4/c1-6(11(16)17-3-2-15)18-10-5-8(13)7(12)4-9(10)14/h4-6,15H,2-3H2,1H3.
What are the key properties of 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate?
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 313.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 518191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).