4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate

C13H13Cl5O3 — CID 518190

IUPAC4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate
SMILESO=C(OCCCCOc1ccc(Cl)cc1Cl)C(Cl)(Cl)CCl
InChIInChI=1S/C13H13Cl5O3/c14-8-13(17,18)12(19)21-6-2-1-5-20-11-4-3-9(15)7-10(11)16/h3-4,7H,1-2,5-6,8H2
InChIKeyBGPDOPQNJMHBIX-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.11
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate

4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate (PubChem CID 518190) has the molecular formula C13H13Cl5O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate
PubChem CID518190
Molecular FormulaC13H13Cl5O3
Molecular Weight394.51 g/mol
Exact Mass391.93
IUPAC Name4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate
SMILESO=C(OCCCCOc1ccc(Cl)cc1Cl)C(Cl)(Cl)CCl
InChIInChI=1S/C13H13Cl5O3/c14-8-13(17,18)12(19)21-6-2-1-5-20-11-4-3-9(15)7-10(11)16/h3-4,7H,1-2,5-6,8H2
InChIKeyBGPDOPQNJMHBIX-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
3-(2,4-dichlorophenoxy)-N-methylpropanehydrazide
CID 116820473
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
2-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide
CID 119306648

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate?
The IUPAC name of 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate (CID 518190) is 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate?
The canonical SMILES for 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate is O=C(OCCCCOc1ccc(Cl)cc1Cl)C(Cl)(Cl)CCl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate?
The InChIKey is BGPDOPQNJMHBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl5O3/c14-8-13(17,18)12(19)21-6-2-1-5-20-11-4-3-9(15)7-10(11)16/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate?
4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate has a molecular weight of 394.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)butyl 2,2,3-trichloropropanoate is sourced from PubChem (CID 518190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).