3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one

C13H9ClO4 — CID 135969026

IUPAC3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C13H9ClO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h2-6,15H,1H3
InChIKeyMOZDGCJIOIHXJU-UHFFFAOYSA-N
MW264.66 g/mol
LogP2.54
Rot. Bonds2

About 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one

3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 135969026) has the molecular formula C13H9ClO4 and a molecular weight of 264.66 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID135969026
Molecular FormulaC13H9ClO4
Molecular Weight264.66 g/mol
Exact Mass264.02
IUPAC Name3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)c2ccc(Cl)cc2)c(=O)o1
InChIInChI=1S/C13H9ClO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h2-6,15H,1H3
InChIKeyMOZDGCJIOIHXJU-UHFFFAOYSA-N
XLogP2.54
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
3-[(E)-3-(5-chloro-1H-indol-3-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621905
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
CID 54697431
2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 135679163
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
(4-bromophenyl)-(3-hydroxy-5-methylfuran-2-yl)methanone
CID 136882732
4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
CID 54710132
4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
CID 153315827

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one (CID 135969026) is 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)c2ccc(Cl)cc2)c(=O)o1.
What is the InChIKey of 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is MOZDGCJIOIHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h2-6,15H,1H3.
What are the key properties of 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one?
3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 264.66 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135969026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).