4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione

C12H9ClO4 — CID 3397352

IUPAC4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)OC1c1ccccc1Cl
InChIInChI=1S/C12H9ClO4/c1-6(14)9-10(15)12(16)17-11(9)7-4-2-3-5-8(7)13/h2-5,9,11H,1H3
InChIKeyLHYNCVFLIJOUOK-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.71
Rot. Bonds2

About 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione

4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione (PubChem CID 3397352) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione.

Molecular Properties

Compound Name4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
PubChem CID3397352
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)OC1c1ccccc1Cl
InChIInChI=1S/C12H9ClO4/c1-6(14)9-10(15)12(16)17-11(9)7-4-2-3-5-8(7)13/h2-5,9,11H,1H3
InChIKeyLHYNCVFLIJOUOK-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.71
H-Bond Donors ≤ 50
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-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione 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

3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one
CID 3397271
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
CID 46915328
(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122638275
4-bromo-3-(2-chlorophenyl)-3,4-dihydroisochromen-1-one
CID 57332932
2-(2-chlorophenyl)-3-[N-[1-[2-(2-chlorophenyl)-4-methoxy-5-oxo-2H-furan-3-yl]ethylideneamino]-C-methylcarbonimidoyl]-4-methoxy-2H-furan-5-one
CID 4776248
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 118141605
1-[(2S)-2-(2-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 985876
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1,2-dihydropyrrol-5-one
CID 781896
(4R,5S)-3-benzyl-5-(2-chlorophenyl)-4-hydroxy-1,3-oxazolidin-2-one
CID 68641056
5-(2-chlorophenyl)-1,3,4-oxadiazolidin-2-one
CID 170906604

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione?
The IUPAC name of 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione (CID 3397352) is 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione.
What is the SMILES notation for 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione?
The canonical SMILES for 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione is CC(=O)C1C(=O)C(=O)OC1c1ccccc1Cl.
What is the InChIKey of 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione?
The InChIKey is LHYNCVFLIJOUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-6(14)9-10(15)12(16)17-11(9)7-4-2-3-5-8(7)13/h2-5,9,11H,1H3.
What are the key properties of 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione?
4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione has a molecular weight of 252.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione is sourced from PubChem (CID 3397352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).