(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate

C16H14BrClO3 — CID 4564882

IUPAC(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)20-9-16(19)21-14-6-5-12(18)8-13(14)17/h3-8H,9H2,1-2H3
InChIKeyYVXOBCPLMRVCQL-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.70
Rot. Bonds4

About (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate

(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate (PubChem CID 4564882) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
PubChem CID4564882
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)20-9-16(19)21-14-6-5-12(18)8-13(14)17/h3-8H,9H2,1-2H3
InChIKeyYVXOBCPLMRVCQL-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

(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
2-(2-bromo-4-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43876879

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate (CID 4564882) is (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is YVXOBCPLMRVCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-10-3-4-11(2)15(7-10)20-9-16(19)21-14-6-5-12(18)8-13(14)17/h3-8H,9H2,1-2H3.
What are the key properties of (2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate?
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)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-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 4564882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).