4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one

C12H9ClO4 — CID 134101500

IUPAC4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(O)C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H9ClO4/c1-6(14)9-10(15)11(17-12(9)16)7-2-4-8(13)5-3-7/h2-5,11,15H,1H3
InChIKeyJLRREJIZXXPEGE-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.34
Rot. Bonds2

About 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one

4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one (PubChem CID 134101500) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one
PubChem CID134101500
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(O)C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H9ClO4/c1-6(14)9-10(15)11(17-12(9)16)7-2-4-8(13)5-3-7/h2-5,11,15H,1H3
InChIKeyJLRREJIZXXPEGE-UHFFFAOYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 54699116
(2R)-2-[4-(2,4-dichlorophenyl)phenyl]-3,4-dihydroxy-2H-furan-5-one
CID 70138199
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
CID 101197056
(5S)-5-(4-chlorophenyl)-3-hydroxyoxolane-2,4-dione
CID 54369894
2-(4-fluorophenyl)-3,4-dihydroxy-2H-furan-5-one
CID 86296038
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]oxolane-2,3-dione
CID 6224267
2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 101083387
4-amino-3-hydroxy-2-phenyl-2H-furan-5-one
CID 71437125
methyl 2-(4-chlorophenyl)-4-hydroxy-2H-chromene-3-carboxylate
CID 102581326
(2R)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 767338
3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one
CID 3397271

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one (CID 134101500) is 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one is CC(=O)C1=C(O)C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one?
The InChIKey is JLRREJIZXXPEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-6(14)9-10(15)11(17-12(9)16)7-2-4-8(13)5-3-7/h2-5,11,15H,1H3.
What are the key properties of 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one?
4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one has a molecular weight of 252.65 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(4-chlorophenyl)-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 134101500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).