(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate

C19H20Br2O3 — CID 3357481

IUPAC(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
SMILESCc1cc(Br)ccc1OCC(=O)Oc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H20Br2O3/c1-12-9-14(20)6-8-16(12)23-11-18(22)24-17-7-5-13(10-15(17)21)19(2,3)4/h5-10H,11H2,1-4H3
InChIKeyOYXBNIJRVQWIHP-UHFFFAOYSA-N
MW456.17 g/mol
LogP5.80
Rot. Bonds4

About (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate

(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate (PubChem CID 3357481) has the molecular formula C19H20Br2O3 and a molecular weight of 456.17 g/mol. Its IUPAC name is (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
PubChem CID3357481
Molecular FormulaC19H20Br2O3
Molecular Weight456.17 g/mol
Exact Mass453.98
IUPAC Name(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
SMILESCc1cc(Br)ccc1OCC(=O)Oc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H20Br2O3/c1-12-9-14(20)6-8-16(12)23-11-18(22)24-17-7-5-13(10-15(17)21)19(2,3)4/h5-10H,11H2,1-4H3
InChIKeyOYXBNIJRVQWIHP-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.17
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-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-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The IUPAC name of (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate (CID 3357481) is (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate is Cc1cc(Br)ccc1OCC(=O)Oc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The InChIKey is OYXBNIJRVQWIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O3/c1-12-9-14(20)6-8-16(12)23-11-18(22)24-17-7-5-13(10-15(17)21)19(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate has a molecular weight of 456.17 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate is sourced from PubChem (CID 3357481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).