(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate

C19H21BrO3 — CID 17188151

IUPAC(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)7-8-17(16)23-19(21)11-22-18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3
InChIKeyLTVJGGQQTBOUMM-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.17
Rot. Bonds5

About (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate

(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate (PubChem CID 17188151) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
PubChem CID17188151
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)7-8-17(16)23-19(21)11-22-18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3
InChIKeyLTVJGGQQTBOUMM-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.17
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

(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(4-bromo-2-propan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 17188148
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 17188857
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate (CID 17188151) is (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)Oc2ccc(Br)cc2C(C)C)c1.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is LTVJGGQQTBOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-12(2)16-10-15(20)7-8-17(16)23-19(21)11-22-18-9-13(3)5-6-14(18)4/h5-10,12H,11H2,1-4H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate?
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 377.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 17188151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).