2-(2,4,5-trichlorophenoxy)propanoic acid

C18H14Cl6O6 — CID 21473131

IUPAC2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/2C9H7Cl3O3/c2*1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2*2-4H,1H3,(H,13,14)
InChIKeyJKMLDKFMXXMATG-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.00
Rot. Bonds6

About 2-(2,4,5-trichlorophenoxy)propanoic acid

2-(2,4,5-trichlorophenoxy)propanoic acid (PubChem CID 21473131) has the molecular formula C18H14Cl6O6 and a molecular weight of 539.02 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)propanoic acid
PubChem CID21473131
Molecular FormulaC18H14Cl6O6
Molecular Weight539.02 g/mol
Exact Mass535.89
IUPAC Name2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/2C9H7Cl3O3/c2*1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2*2-4H,1H3,(H,13,14)
InChIKeyJKMLDKFMXXMATG-UHFFFAOYSA-N
XLogP7.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.00
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

(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852
(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
CID 138394081
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoic acid?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoic acid (CID 21473131) is 2-(2,4,5-trichlorophenoxy)propanoic acid.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)propanoic acid?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)propanoic acid is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)propanoic acid?
The InChIKey is JKMLDKFMXXMATG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7Cl3O3/c2*1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2*2-4H,1H3,(H,13,14).
What are the key properties of 2-(2,4,5-trichlorophenoxy)propanoic acid?
2-(2,4,5-trichlorophenoxy)propanoic acid has a molecular weight of 539.02 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)propanoic acid is sourced from PubChem (CID 21473131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).