4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

C12H12BrClO3 — CID 83230903

IUPAC4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7H,1-2H3,(H,16,17)
InChIKeyASWNVIWUHSSKJD-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.64
Rot. Bonds4

About 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 83230903) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID83230903
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Name4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7H,1-2H3,(H,16,17)
InChIKeyASWNVIWUHSSKJD-UHFFFAOYSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
CID 83230723
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
1-(3-bromo-4-chlorophenyl)-2-chloro-2-phenylethanone
CID 107988714
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79415115
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
(2S)-2-(3-bromo-4-chlorophenoxy)propanoic acid
CID 138684246
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
3-bromo-4-chloro-N-[(1R)-1-phenylethyl]benzamide
CID 59803164
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 83230903) is 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ASWNVIWUHSSKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)8-3-4-10(14)9(13)5-8/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 319.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 83230903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).