(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate

C18H19BrO3 — CID 5208741

IUPAC(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-12(2)14-5-7-15(8-6-14)22-18(20)11-21-17-9-4-13(3)10-16(17)19/h4-10,12H,11H2,1-3H3
InChIKeyLUHQBFJYLSKZPN-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.87
Rot. Bonds5

About (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate

(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate (PubChem CID 5208741) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
PubChem CID5208741
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-12(2)14-5-7-15(8-6-14)22-18(20)11-21-17-9-4-13(3)10-16(17)19/h4-10,12H,11H2,1-3H3
InChIKeyLUHQBFJYLSKZPN-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.87
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-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate?
The IUPAC name of (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate (CID 5208741) is (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C(C)C)cc2)c(Br)c1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate?
The InChIKey is LUHQBFJYLSKZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-12(2)14-5-7-15(8-6-14)22-18(20)11-21-17-9-4-13(3)10-16(17)19/h4-10,12H,11H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate?
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate has a molecular weight of 363.25 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate is sourced from PubChem (CID 5208741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).