4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid

C11H9ClO5 — CID 10422570

IUPAC4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
SMILESCOc1ccc(C(=O)CC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C11H9ClO5/c1-17-10-3-2-6(4-7(10)12)8(13)5-9(14)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKRXVGLXRDGNKNB-UHFFFAOYSA-N
MW256.64 g/mol
LogP1.58
Rot. Bonds5

About 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid

4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid (PubChem CID 10422570) has the molecular formula C11H9ClO5 and a molecular weight of 256.64 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
PubChem CID10422570
Molecular FormulaC11H9ClO5
Molecular Weight256.64 g/mol
Exact Mass256.01
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
SMILESCOc1ccc(C(=O)CC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C11H9ClO5/c1-17-10-3-2-6(4-7(10)12)8(13)5-9(14)11(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKRXVGLXRDGNKNB-UHFFFAOYSA-N
XLogP1.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic 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

2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
2-(4-bromophenyl)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43161702

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid (CID 10422570) is 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid is COc1ccc(C(=O)CC(=O)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid?
The InChIKey is KRXVGLXRDGNKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO5/c1-17-10-3-2-6(4-7(10)12)8(13)5-9(14)11(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid?
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid has a molecular weight of 256.64 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 10422570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).