methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate

C12H13BrO3 — CID 66478875

IUPACmethyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H13BrO3/c1-8-7-9(3-4-10(8)13)11(14)5-6-12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyRNPIUOHMHKTLKF-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate

methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate (PubChem CID 66478875) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
PubChem CID66478875
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H13BrO3/c1-8-7-9(3-4-10(8)13)11(14)5-6-12(15)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyRNPIUOHMHKTLKF-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
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methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one
CID 90731353
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
2-(5-bromo-2-methoxyphenyl)-1-(4-bromo-3-methylphenyl)ethanone
CID 114964515

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate (CID 66478875) is methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate?
The InChIKey is RNPIUOHMHKTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-8-7-9(3-4-10(8)13)11(14)5-6-12(15)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate?
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate has a molecular weight of 285.14 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 66478875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).