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

C15H10BrClO5 — CID 54854181

IUPAC3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccccc1Cl)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H10BrClO5/c16-10-7-9(15(19)20)5-6-12(10)22-14(18)8-21-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,19,20)
InChIKeyKTLYYPUOSGUZSD-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.79
Rot. Bonds5

About 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid

3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid (PubChem CID 54854181) has the molecular formula C15H10BrClO5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
PubChem CID54854181
Molecular FormulaC15H10BrClO5
Molecular Weight385.60 g/mol
Exact Mass383.94
IUPAC Name3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1ccccc1Cl)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H10BrClO5/c16-10-7-9(15(19)20)5-6-12(10)22-14(18)8-21-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,19,20)
InChIKeyKTLYYPUOSGUZSD-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-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 63050259
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid (CID 54854181) is 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid is O=C(COc1ccccc1Cl)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid?
The InChIKey is KTLYYPUOSGUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO5/c16-10-7-9(15(19)20)5-6-12(10)22-14(18)8-21-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,19,20).
What are the key properties of 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid?
3-bromo-4-[2-(2-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 3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).