[3-(4-bromobutanoyl)phenyl] acetate

C12H13BrO3 — CID 146010601

IUPAC[3-(4-bromobutanoyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)CCCBr)c1
InChIInChI=1S/C12H13BrO3/c1-9(14)16-11-5-2-4-10(8-11)12(15)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJCTCSHPXIDBPJR-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.97
Rot. Bonds5

About [3-(4-bromobutanoyl)phenyl] acetate

[3-(4-bromobutanoyl)phenyl] acetate (PubChem CID 146010601) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is [3-(4-bromobutanoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-bromobutanoyl)phenyl] acetate
PubChem CID146010601
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name[3-(4-bromobutanoyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)CCCBr)c1
InChIInChI=1S/C12H13BrO3/c1-9(14)16-11-5-2-4-10(8-11)12(15)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJCTCSHPXIDBPJR-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203
methyl 3-acetyloxybenzoate
CID 577969
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
(3-carbamothioylphenyl) acetate
CID 97046721
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
(3-methylphenyl) 11-bromoundecanoate
CID 15852167

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromobutanoyl)phenyl] acetate?
The IUPAC name of [3-(4-bromobutanoyl)phenyl] acetate (CID 146010601) is [3-(4-bromobutanoyl)phenyl] acetate.
What is the SMILES notation for [3-(4-bromobutanoyl)phenyl] acetate?
The canonical SMILES for [3-(4-bromobutanoyl)phenyl] acetate is CC(=O)Oc1cccc(C(=O)CCCBr)c1.
What is the InChIKey of [3-(4-bromobutanoyl)phenyl] acetate?
The InChIKey is JCTCSHPXIDBPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-9(14)16-11-5-2-4-10(8-11)12(15)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of [3-(4-bromobutanoyl)phenyl] acetate?
[3-(4-bromobutanoyl)phenyl] acetate has a molecular weight of 285.14 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobutanoyl)phenyl] acetate is sourced from PubChem (CID 146010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).