methyl 4-(4-bromobutanoyl)benzoate

C12H13BrO3 — CID 146011065

IUPACmethyl 4-(4-bromobutanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-16-12(15)10-6-4-9(5-7-10)11(14)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyHOTFJMLHQDEVIX-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.83
Rot. Bonds5

About methyl 4-(4-bromobutanoyl)benzoate

methyl 4-(4-bromobutanoyl)benzoate (PubChem CID 146011065) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 4-(4-bromobutanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromobutanoyl)benzoate
PubChem CID146011065
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 4-(4-bromobutanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-16-12(15)10-6-4-9(5-7-10)11(14)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyHOTFJMLHQDEVIX-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 4-[(E)-5-bromopent-1-enyl]benzoate
CID 21108951
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromobutanoyl)benzoate?
The IUPAC name of methyl 4-(4-bromobutanoyl)benzoate (CID 146011065) is methyl 4-(4-bromobutanoyl)benzoate.
What is the SMILES notation for methyl 4-(4-bromobutanoyl)benzoate?
The canonical SMILES for methyl 4-(4-bromobutanoyl)benzoate is COC(=O)c1ccc(C(=O)CCCBr)cc1.
What is the InChIKey of methyl 4-(4-bromobutanoyl)benzoate?
The InChIKey is HOTFJMLHQDEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-16-12(15)10-6-4-9(5-7-10)11(14)3-2-8-13/h4-7H,2-3,8H2,1H3.
What are the key properties of methyl 4-(4-bromobutanoyl)benzoate?
methyl 4-(4-bromobutanoyl)benzoate has a molecular weight of 285.14 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromobutanoyl)benzoate is sourced from PubChem (CID 146011065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).