3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid

C10H8Cl2O3 — CID 116918261

IUPAC3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2O3/c1-5(10(14)15)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,14,15)
InChIKeyZNZPEFJEROIFDH-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.90
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid

3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918261) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
PubChem CID116918261
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2O3/c1-5(10(14)15)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,14,15)
InChIKeyZNZPEFJEROIFDH-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
2-(benzenesulfinyl)-1-(2,4-dichlorophenyl)propan-1-one
CID 64637609
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
2,4-ditert-butyl-1,5-bis(2,4-dichlorophenyl)pentane-1,3,5-trione
CID 139770202
2-chloro-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 81236882
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
2-(cyclopropylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100516
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 87217528
1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100517
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid (CID 116918261) is 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is ZNZPEFJEROIFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-5(10(14)15)9(13)7-3-2-6(11)4-8(7)12/h2-5H,1H3,(H,14,15).
What are the key properties of 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid?
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 247.08 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).