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

C25H25BrO3 — CID 23012604

IUPAC(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C25H25BrO3/c1-17-14-20(25(2,3)4)11-13-22(17)29-24(27)16-28-23-12-10-19(15-21(23)26)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3
InChIKeyWJZNWTQNPIFVCY-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.71
Rot. Bonds5

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

(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012604) has the molecular formula C25H25BrO3 and a molecular weight of 453.38 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012604
Molecular FormulaC25H25BrO3
Molecular Weight453.38 g/mol
Exact Mass452.10
IUPAC Name(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C25H25BrO3/c1-17-14-20(25(2,3)4)11-13-22(17)29-24(27)16-28-23-12-10-19(15-21(23)26)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3
InChIKeyWJZNWTQNPIFVCY-UHFFFAOYSA-N
XLogP6.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 56.71
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-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(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
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012604) is (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is Cc1cc(C(C)(C)C)ccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is WJZNWTQNPIFVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO3/c1-17-14-20(25(2,3)4)11-13-22(17)29-24(27)16-28-23-12-10-19(15-21(23)26)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 453.38 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).