9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one

C22H16O4 — CID 142916259

IUPAC9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCC(=O)c1cc(C)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H16O4/c1-12-3-6-16(19(9-12)13(2)23)22-17-7-4-14(24)10-20(17)26-21-11-15(25)5-8-18(21)22/h3-11,24H,1-2H3
InChIKeyGWFIXGPMSLBJAE-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.78
Rot. Bonds2

About 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one

9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one (PubChem CID 142916259) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
PubChem CID142916259
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCC(=O)c1cc(C)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H16O4/c1-12-3-6-16(19(9-12)13(2)23)22-17-7-4-14(24)10-20(17)26-21-11-15(25)5-8-18(21)22/h3-11,24H,1-2H3
InChIKeyGWFIXGPMSLBJAE-UHFFFAOYSA-N
XLogP4.78
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181

Frequently Asked Questions

What is the IUPAC name of 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one?
The IUPAC name of 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one (CID 142916259) is 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one is CC(=O)c1cc(C)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one?
The InChIKey is GWFIXGPMSLBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-12-3-6-16(19(9-12)13(2)23)22-17-7-4-14(24)10-20(17)26-21-11-15(25)5-8-18(21)22/h3-11,24H,1-2H3.
What are the key properties of 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one?
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one has a molecular weight of 344.37 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one is sourced from PubChem (CID 142916259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).