9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one

C24H22O3 — CID 58600096

IUPAC9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCc1ccc(C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C24H22O3/c1-14-5-6-15(24(2,3)4)11-20(14)23-18-9-7-16(25)12-21(18)27-22-13-17(26)8-10-19(22)23/h5-13,25H,1-4H3
InChIKeyKCFKQIOMIBLOEU-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.88
Rot. Bonds1

About 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one

9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one (PubChem CID 58600096) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
PubChem CID58600096
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCc1ccc(C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C24H22O3/c1-14-5-6-15(24(2,3)4)11-20(14)23-18-9-7-16(25)12-21(18)27-22-13-17(26)8-10-19(22)23/h5-13,25H,1-4H3
InChIKeyKCFKQIOMIBLOEU-UHFFFAOYSA-N
XLogP5.88
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
CID 177485324
CID 177485324

Frequently Asked Questions

What is the IUPAC name of 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one?
The IUPAC name of 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one (CID 58600096) is 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one is Cc1ccc(C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one?
The InChIKey is KCFKQIOMIBLOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-14-5-6-15(24(2,3)4)11-20(14)23-18-9-7-16(25)12-21(18)27-22-13-17(26)8-10-19(22)23/h5-13,25H,1-4H3.
What are the key properties of 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one?
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one has a molecular weight of 358.44 g/mol, XLogP of 5.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one is sourced from PubChem (CID 58600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).