9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one

C25H22O4 — CID 165002181

IUPAC9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
SMILESCc1ccc(C(=O)C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C25H22O4/c1-14-5-6-15(24(28)25(2,3)4)11-20(14)23-18-9-7-16(26)12-21(18)29-22-13-17(27)8-10-19(22)23/h5-13,26H,1-4H3
InChIKeyMASLOAGDADEACE-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.81
Rot. Bonds2

About 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one

9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one (PubChem CID 165002181) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
PubChem CID165002181
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
SMILESCc1ccc(C(=O)C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C25H22O4/c1-14-5-6-15(24(28)25(2,3)4)11-20(14)23-18-9-7-16(26)12-21(18)29-22-13-17(27)8-10-19(22)23/h5-13,26H,1-4H3
InChIKeyMASLOAGDADEACE-UHFFFAOYSA-N
XLogP5.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
9-(2,5-dimethylphenyl)-6-methylxanthen-3-one
CID 159816999
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
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
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
6-hydroxy-9-phenylxanthen-3-one
CID 2818392

Frequently Asked Questions

What is the IUPAC name of 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one (CID 165002181) is 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one is Cc1ccc(C(=O)C(C)(C)C)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one?
The InChIKey is MASLOAGDADEACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-14-5-6-15(24(28)25(2,3)4)11-20(14)23-18-9-7-16(26)12-21(18)29-22-13-17(27)8-10-19(22)23/h5-13,26H,1-4H3.
What are the key properties of 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one?
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one has a molecular weight of 386.45 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one is sourced from PubChem (CID 165002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).