[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate

C20H19BrCl2O4 — CID 21319185

IUPAC[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate
SMILESCC(=O)OC(Br)(Oc1ccc(Cl)cc1Cl)C(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C20H19BrCl2O4/c1-13(24)26-20(21,27-17-10-9-15(22)11-16(17)23)18(25)19(2,3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyXOPZCEPEMOQBAQ-UHFFFAOYSA-N
MW474.18 g/mol
LogP5.82
Rot. Bonds7

About [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate

[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate (PubChem CID 21319185) has the molecular formula C20H19BrCl2O4 and a molecular weight of 474.18 g/mol. Its IUPAC name is [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate
PubChem CID21319185
Molecular FormulaC20H19BrCl2O4
Molecular Weight474.18 g/mol
Exact Mass471.98
IUPAC Name[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate
SMILESCC(=O)OC(Br)(Oc1ccc(Cl)cc1Cl)C(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C20H19BrCl2O4/c1-13(24)26-20(21,27-17-10-9-15(22)11-16(17)23)18(25)19(2,3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyXOPZCEPEMOQBAQ-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.18
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate?
The IUPAC name of [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate (CID 21319185) is [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate.
What is the SMILES notation for [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate?
The canonical SMILES for [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate is CC(=O)OC(Br)(Oc1ccc(Cl)cc1Cl)C(=O)C(C)(C)Cc1ccccc1.
What is the InChIKey of [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate?
The InChIKey is XOPZCEPEMOQBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl2O4/c1-13(24)26-20(21,27-17-10-9-15(22)11-16(17)23)18(25)19(2,3)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3.
What are the key properties of [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate?
[1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate has a molecular weight of 474.18 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate is sourced from PubChem (CID 21319185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).