(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

C16H14BrClO3 — CID 23011161

IUPAC(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCc1ccc(C)c(OC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)21-16(19)9-20-14-6-5-12(17)8-13(14)18/h3-8H,9H2,1-2H3
InChIKeyJUHMNYQCPXTFLB-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.70
Rot. Bonds4

About (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 23011161) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID23011161
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCc1ccc(C)c(OC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)21-16(19)9-20-14-6-5-12(17)8-13(14)18/h3-8H,9H2,1-2H3
InChIKeyJUHMNYQCPXTFLB-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2,4-dimethylbenzohydrazide
CID 9276630
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
pyridin-2-yl 2-(2-chloro-4-methylphenoxy)acetate
CID 90398341
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
2-(4-bromo-2-chlorophenoxy)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263709

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (CID 23011161) is (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is Cc1ccc(C)c(OC(=O)COc2ccc(Br)cc2Cl)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is JUHMNYQCPXTFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)21-16(19)9-20-14-6-5-12(17)8-13(14)18/h3-8H,9H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 369.64 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 23011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).