4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate

C10H6Cl5O3- — CID 57371473

IUPAC4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
SMILESO=C([O-])C(CC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl5O3/c11-5-1-2-7(6(12)3-5)18-8(9(16)17)4-10(13,14)15/h1-3,8H,4H2,(H,16,17)/p-1
InChIKeyWBZVTYXFFARSED-UHFFFAOYSA-M
MW351.42 g/mol
LogP3.25
Rot. Bonds4

About 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate

4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate (PubChem CID 57371473) has the molecular formula C10H6Cl5O3- and a molecular weight of 351.42 g/mol. Its IUPAC name is 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
PubChem CID57371473
Molecular FormulaC10H6Cl5O3-
Molecular Weight351.42 g/mol
Exact Mass348.88
IUPAC Name4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
SMILESO=C([O-])C(CC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl5O3/c11-5-1-2-7(6(12)3-5)18-8(9(16)17)4-10(13,14)15/h1-3,8H,4H2,(H,16,17)/p-1
InChIKeyWBZVTYXFFARSED-UHFFFAOYSA-M
XLogP3.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
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
4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
CID 57323822
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
CID 15070677
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
CID 13326121
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate (CID 57371473) is 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate is O=C([O-])C(CC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate?
The InChIKey is WBZVTYXFFARSED-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7Cl5O3/c11-5-1-2-7(6(12)3-5)18-8(9(16)17)4-10(13,14)15/h1-3,8H,4H2,(H,16,17)/p-1.
What are the key properties of 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate?
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate has a molecular weight of 351.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 57371473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).