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

C12H9ClO4 — CID 3397271

IUPAC3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(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/h2-5,11,15H,1H3
InChIKeyINTMGCMHOCICKL-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.34
Rot. Bonds2

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

3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one (PubChem CID 3397271) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one
PubChem CID3397271
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one
SMILESCC(=O)C1=C(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/h2-5,11,15H,1H3
InChIKeyINTMGCMHOCICKL-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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one?
The IUPAC name of 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one (CID 3397271) is 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one is CC(=O)C1=C(O)C(=O)OC1c1ccccc1Cl.
What is the InChIKey of 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one?
The InChIKey is INTMGCMHOCICKL-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/h2-5,11,15H,1H3.
What are the key properties of 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one?
3-acetyl-2-(2-chlorophenyl)-4-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 3-acetyl-2-(2-chlorophenyl)-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 3397271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).