4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid

C20H21Cl3O6 — CID 67631738

IUPAC4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cc1cc(Cl)ccc1OCCCC(=O)O
InChIInChI=1S/C11H13ClO3.C9H8Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h4-5,7H,2-3,6H2,1H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyRUXBJRBGBJQLIN-UHFFFAOYSA-N
MW463.74 g/mol
LogP5.74
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid

4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid (PubChem CID 67631738) has the molecular formula C20H21Cl3O6 and a molecular weight of 463.74 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
PubChem CID67631738
Molecular FormulaC20H21Cl3O6
Molecular Weight463.74 g/mol
Exact Mass462.04
IUPAC Name4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cc1cc(Cl)ccc1OCCCC(=O)O
InChIInChI=1S/C11H13ClO3.C9H8Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h4-5,7H,2-3,6H2,1H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyRUXBJRBGBJQLIN-UHFFFAOYSA-N
XLogP5.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(2,4-dichlorophenoxy)-N'-[2-(2,5-dimethylphenoxy)propanoyl]butanehydrazide
CID 4945005
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid (CID 67631738) is 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)O.Cc1cc(Cl)ccc1OCCCC(=O)O.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid?
The InChIKey is RUXBJRBGBJQLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3.C9H8Cl2O3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h4-5,7H,2-3,6H2,1H3,(H,13,14);2-5H,1H3,(H,12,13).
What are the key properties of 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid?
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid has a molecular weight of 463.74 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid is sourced from PubChem (CID 67631738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).