(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate

C15H12Br2O3 — CID 19179258

IUPAC(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C15H12Br2O3/c1-10-8-13(6-7-14(10)17)19-9-15(18)20-12-4-2-11(16)3-5-12/h2-8H,9H2,1H3
InChIKeyDUGUSWSNECIECA-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.50
Rot. Bonds4

About (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate

(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 19179258) has the molecular formula C15H12Br2O3 and a molecular weight of 400.07 g/mol. Its IUPAC name is (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID19179258
Molecular FormulaC15H12Br2O3
Molecular Weight400.07 g/mol
Exact Mass397.92
IUPAC Name(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C15H12Br2O3/c1-10-8-13(6-7-14(10)17)19-9-15(18)20-12-4-2-11(16)3-5-12/h2-8H,9H2,1H3
InChIKeyDUGUSWSNECIECA-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)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

3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
CID 17385948
(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870358
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate (CID 19179258) is (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc(Br)cc2)ccc1Br.
What is the InChIKey of (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is DUGUSWSNECIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c1-10-8-13(6-7-14(10)17)19-9-15(18)20-12-4-2-11(16)3-5-12/h2-8H,9H2,1H3.
What are the key properties of (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate?
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 400.07 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 19179258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).