methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate

C13H13BrO5 — CID 66660219

IUPACmethyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H13BrO5/c1-7(15)11(13(17)19-3)12(16)9-5-4-8(14)6-10(9)18-2/h4-6,11H,1-3H3
InChIKeyACNLPYSQTXVLIB-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate

methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate (PubChem CID 66660219) has the molecular formula C13H13BrO5 and a molecular weight of 329.15 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate
PubChem CID66660219
Molecular FormulaC13H13BrO5
Molecular Weight329.15 g/mol
Exact Mass327.99
IUPAC Namemethyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H13BrO5/c1-7(15)11(13(17)19-3)12(16)9-5-4-8(14)6-10(9)18-2/h4-6,11H,1-3H3
InChIKeyACNLPYSQTXVLIB-UHFFFAOYSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
N-acetyl-4-bromo-2-methoxybenzamide
CID 115369201
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
CID 153296169
4-bromo-2-methoxy-N',N'-dimethylbenzohydrazide
CID 83015811
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl (2R)-2-(2-chlorobenzoyl)-3-oxobutanoate
CID 98099991
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
CID 146273207
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate (CID 66660219) is methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate is COC(=O)C(C(C)=O)C(=O)c1ccc(Br)cc1OC.
What is the InChIKey of methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate?
The InChIKey is ACNLPYSQTXVLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO5/c1-7(15)11(13(17)19-3)12(16)9-5-4-8(14)6-10(9)18-2/h4-6,11H,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate?
methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate has a molecular weight of 329.15 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate is sourced from PubChem (CID 66660219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).