[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate

C12H11Cl5O3 — CID 15614627

IUPAC[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate
SMILESCC(=O)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl5O3/c1-7(18)20-6-11(19,5-12(15,16)17)8-2-9(13)4-10(14)3-8/h2-4,19H,5-6H2,1H3
InChIKeyJDCKWUFOGYSPFJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.50
Rot. Bonds4

About [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate

[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate (PubChem CID 15614627) has the molecular formula C12H11Cl5O3 and a molecular weight of 380.48 g/mol. Its IUPAC name is [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate.

Molecular Properties

Compound Name[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate
PubChem CID15614627
Molecular FormulaC12H11Cl5O3
Molecular Weight380.48 g/mol
Exact Mass377.92
IUPAC Name[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate
SMILESCC(=O)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H11Cl5O3/c1-7(18)20-6-11(19,5-12(15,16)17)8-2-9(13)4-10(14)3-8/h2-4,19H,5-6H2,1H3
InChIKeyJDCKWUFOGYSPFJ-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate?
The IUPAC name of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate (CID 15614627) is [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate.
What is the SMILES notation for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate?
The canonical SMILES for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate is CC(=O)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate?
The InChIKey is JDCKWUFOGYSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl5O3/c1-7(18)20-6-11(19,5-12(15,16)17)8-2-9(13)4-10(14)3-8/h2-4,19H,5-6H2,1H3.
What are the key properties of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate?
[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] acetate is sourced from PubChem (CID 15614627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).