5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid

C15H9Br3O5 — CID 54854409

IUPAC5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccc(Br)cc1Br)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H9Br3O5/c16-8-1-3-12(10(5-8)15(20)21)23-14(19)7-22-13-4-2-9(17)6-11(13)18/h1-6H,7H2,(H,20,21)
InChIKeyHPZONYZNMKRXSP-UHFFFAOYSA-N
MW508.94 g/mol
LogP4.66
Rot. Bonds5

About 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid

5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid (PubChem CID 54854409) has the molecular formula C15H9Br3O5 and a molecular weight of 508.94 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
PubChem CID54854409
Molecular FormulaC15H9Br3O5
Molecular Weight508.94 g/mol
Exact Mass505.80
IUPAC Name5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccc(Br)cc1Br)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H9Br3O5/c16-8-1-3-12(10(5-8)15(20)21)23-14(19)7-22-13-4-2-9(17)6-11(13)18/h1-6H,7H2,(H,20,21)
InChIKeyHPZONYZNMKRXSP-UHFFFAOYSA-N
XLogP4.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854377
[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate
CID 7992560
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid (CID 54854409) is 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid is O=C(COc1ccc(Br)cc1Br)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid?
The InChIKey is HPZONYZNMKRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3O5/c16-8-1-3-12(10(5-8)15(20)21)23-14(19)7-22-13-4-2-9(17)6-11(13)18/h1-6H,7H2,(H,20,21).
What are the key properties of 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid?
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid has a molecular weight of 508.94 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).