4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid

C12H12Cl4O3 — CID 57323822

IUPAC4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
SMILESO=C(O)C(CC(Cl)CCCl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl4O3/c13-4-3-8(15)6-11(12(17)18)19-10-2-1-7(14)5-9(10)16/h1-2,5,8,11H,3-4,6H2,(H,17,18)
InChIKeyYRHPAVHUBLGBCG-UHFFFAOYSA-N
MW346.04 g/mol
LogP4.45
Rot. Bonds7

About 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid

4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid (PubChem CID 57323822) has the molecular formula C12H12Cl4O3 and a molecular weight of 346.04 g/mol. Its IUPAC name is 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid.

Molecular Properties

Compound Name4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
PubChem CID57323822
Molecular FormulaC12H12Cl4O3
Molecular Weight346.04 g/mol
Exact Mass343.95
IUPAC Name4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
SMILESO=C(O)C(CC(Cl)CCCl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl4O3/c13-4-3-8(15)6-11(12(17)18)19-10-2-1-7(14)5-9(10)16/h1-2,5,8,11H,3-4,6H2,(H,17,18)
InChIKeyYRHPAVHUBLGBCG-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.04
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
CID 175933797
2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
CID 57350820
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
CID 57371473
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid?
The IUPAC name of 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid (CID 57323822) is 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid.
What is the SMILES notation for 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid?
The canonical SMILES for 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid is O=C(O)C(CC(Cl)CCCl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid?
The InChIKey is YRHPAVHUBLGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl4O3/c13-4-3-8(15)6-11(12(17)18)19-10-2-1-7(14)5-9(10)16/h1-2,5,8,11H,3-4,6H2,(H,17,18).
What are the key properties of 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid?
4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid has a molecular weight of 346.04 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid is sourced from PubChem (CID 57323822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).