(2-bromo-4-methylphenyl) butanoate

C11H13BrO2 — CID 19184226

IUPAC(2-bromo-4-methylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C)cc1Br
InChIInChI=1S/C11H13BrO2/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyPBHNWIZIRZSVKT-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.46
Rot. Bonds3

About (2-bromo-4-methylphenyl) butanoate

(2-bromo-4-methylphenyl) butanoate (PubChem CID 19184226) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) butanoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) butanoate
PubChem CID19184226
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(2-bromo-4-methylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C)cc1Br
InChIInChI=1S/C11H13BrO2/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyPBHNWIZIRZSVKT-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-fluorophenyl) butanoate
CID 537734
(2-bromo-4-formylphenyl) butanoate
CID 87274525
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
(2-bromo-4-methylphenyl) N,N-dimethylcarbamate
CID 125485280
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) butanoate?
The IUPAC name of (2-bromo-4-methylphenyl) butanoate (CID 19184226) is (2-bromo-4-methylphenyl) butanoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) butanoate?
The canonical SMILES for (2-bromo-4-methylphenyl) butanoate is CCCC(=O)Oc1ccc(C)cc1Br.
What is the InChIKey of (2-bromo-4-methylphenyl) butanoate?
The InChIKey is PBHNWIZIRZSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-4-11(13)14-10-6-5-8(2)7-9(10)12/h5-7H,3-4H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl) butanoate?
(2-bromo-4-methylphenyl) butanoate has a molecular weight of 257.13 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) butanoate is sourced from PubChem (CID 19184226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).