2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid

C15H10BrClO5 — CID 54854905

IUPAC2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H10BrClO5/c16-11-7-9(17)5-6-13(11)21-8-14(18)22-12-4-2-1-3-10(12)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyUIXCJMQBTCFKPI-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid

2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid (PubChem CID 54854905) has the molecular formula C15H10BrClO5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
PubChem CID54854905
Molecular FormulaC15H10BrClO5
Molecular Weight385.60 g/mol
Exact Mass383.94
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H10BrClO5/c16-11-7-9(17)5-6-13(11)21-8-14(18)22-12-4-2-1-3-10(12)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyUIXCJMQBTCFKPI-UHFFFAOYSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.79
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-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid (CID 54854905) is 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid is O=C(COc1ccc(Cl)cc1Br)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid?
The InChIKey is UIXCJMQBTCFKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO5/c16-11-7-9(17)5-6-13(11)21-8-14(18)22-12-4-2-1-3-10(12)15(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid?
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid has a molecular weight of 385.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).