butyl 4-(2-bromoacetyl)benzoate

C13H15BrO3 — CID 58556885

IUPACbutyl 4-(2-bromoacetyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C13H15BrO3/c1-2-3-8-17-13(16)11-6-4-10(5-7-11)12(15)9-14/h4-7H,2-3,8-9H2,1H3
InChIKeyIPVFZGARLNZJNP-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.22
Rot. Bonds6

About butyl 4-(2-bromoacetyl)benzoate

butyl 4-(2-bromoacetyl)benzoate (PubChem CID 58556885) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is butyl 4-(2-bromoacetyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(2-bromoacetyl)benzoate
PubChem CID58556885
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namebutyl 4-(2-bromoacetyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C13H15BrO3/c1-2-3-8-17-13(16)11-6-4-10(5-7-11)12(15)9-14/h4-7H,2-3,8-9H2,1H3
InChIKeyIPVFZGARLNZJNP-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
7-bromoheptyl 4-decoxybenzoate
CID 176548793
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-bromoacetyl)benzoate?
The IUPAC name of butyl 4-(2-bromoacetyl)benzoate (CID 58556885) is butyl 4-(2-bromoacetyl)benzoate.
What is the SMILES notation for butyl 4-(2-bromoacetyl)benzoate?
The canonical SMILES for butyl 4-(2-bromoacetyl)benzoate is CCCCOC(=O)c1ccc(C(=O)CBr)cc1.
What is the InChIKey of butyl 4-(2-bromoacetyl)benzoate?
The InChIKey is IPVFZGARLNZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-3-8-17-13(16)11-6-4-10(5-7-11)12(15)9-14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of butyl 4-(2-bromoacetyl)benzoate?
butyl 4-(2-bromoacetyl)benzoate has a molecular weight of 299.16 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-bromoacetyl)benzoate is sourced from PubChem (CID 58556885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).