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

C16H12Br2O5 — CID 54854646

IUPAC3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(Br)ccc1OCC(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H12Br2O5/c1-9-6-11(17)3-5-13(9)22-8-15(19)23-14-4-2-10(16(20)21)7-12(14)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyOHRCUPLSXCLKOY-UHFFFAOYSA-N
MW444.08 g/mol
LogP4.20
Rot. Bonds5

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

3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854646) has the molecular formula C16H12Br2O5 and a molecular weight of 444.08 g/mol. Its IUPAC name is 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854646
Molecular FormulaC16H12Br2O5
Molecular Weight444.08 g/mol
Exact Mass441.91
IUPAC Name3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(Br)ccc1OCC(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H12Br2O5/c1-9-6-11(17)3-5-13(9)22-8-15(19)23-14-4-2-10(16(20)21)7-12(14)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyOHRCUPLSXCLKOY-UHFFFAOYSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 54.20
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-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid (CID 54854646) is 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid is Cc1cc(Br)ccc1OCC(=O)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is OHRCUPLSXCLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O5/c1-9-6-11(17)3-5-13(9)22-8-15(19)23-14-4-2-10(16(20)21)7-12(14)18/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid?
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 444.08 g/mol, XLogP of 4.20, 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-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).