(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

C16H13Br2ClO3 — CID 23011150

IUPAC(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCCc1ccc(OC(=O)COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C16H13Br2ClO3/c1-2-10-3-5-14(12(18)7-10)22-16(20)9-21-15-6-4-11(17)8-13(15)19/h3-8H,2,9H2,1H3
InChIKeyBEGVPRVNLOJUEP-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.41
Rot. Bonds5

About (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 23011150) has the molecular formula C16H13Br2ClO3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID23011150
Molecular FormulaC16H13Br2ClO3
Molecular Weight448.54 g/mol
Exact Mass445.89
IUPAC Name(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCCc1ccc(OC(=O)COc2ccc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C16H13Br2ClO3/c1-2-10-3-5-14(12(18)7-10)22-16(20)9-21-15-6-4-11(17)8-13(15)19/h3-8H,2,9H2,1H3
InChIKeyBEGVPRVNLOJUEP-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.41
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-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
2-(2-bromo-4-ethylphenoxy)-N,N-dimethylacetamide
CID 894150
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (CID 23011150) is (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is CCc1ccc(OC(=O)COc2ccc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is BEGVPRVNLOJUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO3/c1-2-10-3-5-14(12(18)7-10)22-16(20)9-21-15-6-4-11(17)8-13(15)19/h3-8H,2,9H2,1H3.
What are the key properties of (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 448.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 23011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).