5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid

C12H11Cl3O4 — CID 62299393

IUPAC5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C12H11Cl3O4/c13-7-3-9(15)11(4-8(7)14)18-5-6-1-2-10(19-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17)
InChIKeyWZEGDXRPEDFSNG-UHFFFAOYSA-N
MW325.58 g/mol
LogP3.66
Rot. Bonds4

About 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid

5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62299393) has the molecular formula C12H11Cl3O4 and a molecular weight of 325.58 g/mol. Its IUPAC name is 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62299393
Molecular FormulaC12H11Cl3O4
Molecular Weight325.58 g/mol
Exact Mass323.97
IUPAC Name5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1
InChIInChI=1S/C12H11Cl3O4/c13-7-3-9(15)11(4-8(7)14)18-5-6-1-2-10(19-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17)
InChIKeyWZEGDXRPEDFSNG-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carbohydrazide
CID 63576364
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[(2-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299212
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
CID 55187019
5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
5-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxolane-2-carboxylic acid
CID 107742364
5-[(2-chlorophenyl)methoxymethyl]oxolane-2-carboxylic acid
CID 62300450
2-[(2,4,5-trichlorophenoxy)methyl]oxolane
CID 112779327
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid (CID 62299393) is 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2cc(Cl)c(Cl)cc2Cl)O1.
What is the InChIKey of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is WZEGDXRPEDFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O4/c13-7-3-9(15)11(4-8(7)14)18-5-6-1-2-10(19-6)12(16)17/h3-4,6,10H,1-2,5H2,(H,16,17).
What are the key properties of 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 325.58 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).