(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate

C20H23BrO3 — CID 19179152

IUPAC(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(C)cc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C20H23BrO3/c1-13-6-8-17(15(10-13)20(3,4)5)23-12-19(22)24-18-9-7-14(2)11-16(18)21/h6-11H,12H2,1-5H3
InChIKeyZIOWTHKNMIOLET-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.35
Rot. Bonds4

About (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate

(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate (PubChem CID 19179152) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
PubChem CID19179152
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(C)cc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C20H23BrO3/c1-13-6-8-17(15(10-13)20(3,4)5)23-12-19(22)24-18-9-7-14(2)11-16(18)21/h6-11H,12H2,1-5H3
InChIKeyZIOWTHKNMIOLET-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.35
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-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(2-bromo-4-methylphenyl) butanoate
CID 19184226
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate (CID 19179152) is (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate is Cc1ccc(OC(=O)COc2ccc(C)cc2C(C)(C)C)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate?
The InChIKey is ZIOWTHKNMIOLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-13-6-8-17(15(10-13)20(3,4)5)23-12-19(22)24-18-9-7-14(2)11-16(18)21/h6-11H,12H2,1-5H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate?
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate has a molecular weight of 391.31 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate is sourced from PubChem (CID 19179152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).