[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate

C17H12BrCl3O4 — CID 4965916

IUPAC[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrCl3O4/c1-9(17(23)10-2-4-11(18)5-3-10)25-16(22)8-24-15-7-13(20)12(19)6-14(15)21/h2-7,9H,8H2,1H3
InChIKeyUDVHKAAKPPLOGM-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.60
Rot. Bonds6

About [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate

[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 4965916) has the molecular formula C17H12BrCl3O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID4965916
Molecular FormulaC17H12BrCl3O4
Molecular Weight466.54 g/mol
Exact Mass463.90
IUPAC Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrCl3O4/c1-9(17(23)10-2-4-11(18)5-3-10)25-16(22)8-24-15-7-13(20)12(19)6-14(15)21/h2-7,9H,8H2,1H3
InChIKeyUDVHKAAKPPLOGM-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779465
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970559
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7729259
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839402
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
1-(4-bromophenyl)-2-(2-chloro-4-fluorophenoxy)ethanone
CID 60624463

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate (CID 4965916) is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate is CC(OC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is UDVHKAAKPPLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3O4/c1-9(17(23)10-2-4-11(18)5-3-10)25-16(22)8-24-15-7-13(20)12(19)6-14(15)21/h2-7,9H,8H2,1H3.
What are the key properties of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 466.54 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 4965916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).