9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane

C23H22O3 — CID 144831515

IUPAC9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
SMILESCC.Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H16O3.C2H6/c1-12-3-6-16(13(2)9-12)21-17-7-4-14(22)10-19(17)24-20-11-15(23)5-8-18(20)21;1-2/h3-11,22H,1-2H3;1-2H3
InChIKeyHJFDHLVFSLPNTC-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.91
Rot. Bonds1

About 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane

9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane (PubChem CID 144831515) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
PubChem CID144831515
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
SMILESCC.Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1
InChIInChI=1S/C21H16O3.C2H6/c1-12-3-6-16(13(2)9-12)21-17-7-4-14(22)10-19(17)24-20-11-15(23)5-8-18(20)21;1-2/h3-11,22H,1-2H3;1-2H3
InChIKeyHJFDHLVFSLPNTC-UHFFFAOYSA-N
XLogP5.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.91
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

ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
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
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
CID 177485324
CID 177485324
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane?
The IUPAC name of 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane (CID 144831515) is 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane.
What is the SMILES notation for 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane?
The canonical SMILES for 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane is CC.Cc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1.
What is the InChIKey of 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane?
The InChIKey is HJFDHLVFSLPNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3.C2H6/c1-12-3-6-16(13(2)9-12)21-17-7-4-14(22)10-19(17)24-20-11-15(23)5-8-18(20)21;1-2/h3-11,22H,1-2H3;1-2H3.
What are the key properties of 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane?
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane has a molecular weight of 346.43 g/mol, XLogP of 5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane is sourced from PubChem (CID 144831515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).