2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid

C12H9Cl3O6 — CID 151299792

IUPAC2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H9Cl3O6/c1-4(10(16)9(11(17)18)12(19)20)21-8-3-6(14)5(13)2-7(8)15/h2-4,9H,1H3,(H,17,18)(H,19,20)
InChIKeyOCEIWBOCPZOVJW-UHFFFAOYSA-N
MW355.56 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid

2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid (PubChem CID 151299792) has the molecular formula C12H9Cl3O6 and a molecular weight of 355.56 g/mol. Its IUPAC name is 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
PubChem CID151299792
Molecular FormulaC12H9Cl3O6
Molecular Weight355.56 g/mol
Exact Mass353.95
IUPAC Name2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H9Cl3O6/c1-4(10(16)9(11(17)18)12(19)20)21-8-3-6(14)5(13)2-7(8)15/h2-4,9H,1H3,(H,17,18)(H,19,20)
InChIKeyOCEIWBOCPZOVJW-UHFFFAOYSA-N
XLogP2.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid?
The IUPAC name of 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid (CID 151299792) is 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid.
What is the SMILES notation for 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid?
The canonical SMILES for 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid?
The InChIKey is OCEIWBOCPZOVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3O6/c1-4(10(16)9(11(17)18)12(19)20)21-8-3-6(14)5(13)2-7(8)15/h2-4,9H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid?
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid has a molecular weight of 355.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid is sourced from PubChem (CID 151299792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).