(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C20H13Br3O3 — CID 23012557

IUPAC(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C20H13Br3O3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyCWSVKLCBVXDPCL-UHFFFAOYSA-N
MW541.03 g/mol
LogP6.63
Rot. Bonds5

About (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012557) has the molecular formula C20H13Br3O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012557
Molecular FormulaC20H13Br3O3
Molecular Weight541.03 g/mol
Exact Mass537.84
IUPAC Name(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C20H13Br3O3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyCWSVKLCBVXDPCL-UHFFFAOYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012557) is (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is O=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Br.
What is the InChIKey of (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is CWSVKLCBVXDPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br3O3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 541.03 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).