9-(2,5-dimethylphenyl)-6-methylxanthen-3-one

C22H18O2 — CID 159816999

IUPAC9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
SMILESCc1ccc(C)c(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c1
InChIInChI=1S/C22H18O2/c1-13-4-6-15(3)19(10-13)22-17-8-5-14(2)11-20(17)24-21-12-16(23)7-9-18(21)22/h4-12H,1-3H3
InChIKeyIQNMIGCMIYJZJY-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.49
Rot. Bonds1

About 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one

9-(2,5-dimethylphenyl)-6-methylxanthen-3-one (PubChem CID 159816999) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one.

Molecular Properties

Compound Name9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
PubChem CID159816999
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
SMILESCc1ccc(C)c(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c1
InChIInChI=1S/C22H18O2/c1-13-4-6-15(3)19(10-13)22-17-8-5-14(2)11-20(17)24-21-12-16(23)7-9-18(21)22/h4-12H,1-3H3
InChIKeyIQNMIGCMIYJZJY-UHFFFAOYSA-N
XLogP5.49
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
6-methyl-9-(1-methylimidazol-2-yl)xanthen-3-one
CID 58291488
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
9-[2-hydroxy-4-(3-sulfanylidenebutyl)phenyl]-6-methylxanthen-3-one
CID 142246522
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
7-methyl-2-(2-methylphenyl)chromen-4-one
CID 4038144
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one?
The IUPAC name of 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one (CID 159816999) is 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one.
What is the SMILES notation for 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one?
The canonical SMILES for 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one is Cc1ccc(C)c(-c2c3ccc(=O)cc-3oc3cc(C)ccc23)c1.
What is the InChIKey of 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one?
The InChIKey is IQNMIGCMIYJZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-13-4-6-15(3)19(10-13)22-17-8-5-14(2)11-20(17)24-21-12-16(23)7-9-18(21)22/h4-12H,1-3H3.
What are the key properties of 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one?
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one has a molecular weight of 314.38 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylphenyl)-6-methylxanthen-3-one is sourced from PubChem (CID 159816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).