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

C19H21BrO3 — CID 4024202

IUPAC(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C19H21BrO3/c1-13-5-8-15(9-6-13)22-12-18(21)23-17-10-7-14(11-16(17)20)19(2,3)4/h5-11H,12H2,1-4H3
InChIKeyGCSVTONSJAIKLV-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.04
Rot. Bonds4

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

(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate (PubChem CID 4024202) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
PubChem CID4024202
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C19H21BrO3/c1-13-5-8-15(9-6-13)22-12-18(21)23-17-10-7-14(11-16(17)20)19(2,3)4/h5-11H,12H2,1-4H3
InChIKeyGCSVTONSJAIKLV-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.04
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-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-methylphenoxy)butanehydrazide
CID 4950294
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100546881
2-(2-bromo-4-tert-butylphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 17350184

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate (CID 4024202) is (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is GCSVTONSJAIKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-13-5-8-15(9-6-13)22-12-18(21)23-17-10-7-14(11-16(17)20)19(2,3)4/h5-11H,12H2,1-4H3.
What are the key properties of (2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate?
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate has a molecular weight of 377.28 g/mol, XLogP of 5.04, 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-methylphenoxy)acetate is sourced from PubChem (CID 4024202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).