5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid

C23H20O4 — CID 54534311

IUPAC5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid
SMILESCc1ccc(C)c(C=C2CCCc3c2oc2ccc(C(=O)O)cc2c3=O)c1
InChIInChI=1S/C23H20O4/c1-13-6-7-14(2)17(10-13)11-15-4-3-5-18-21(24)19-12-16(23(25)26)8-9-20(19)27-22(15)18/h6-12H,3-5H2,1-2H3,(H,25,26)
InChIKeyYYSFFTJACWZBAE-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.98
Rot. Bonds2

About 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid

5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid (PubChem CID 54534311) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid
PubChem CID54534311
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid
SMILESCc1ccc(C)c(C=C2CCCc3c2oc2ccc(C(=O)O)cc2c3=O)c1
InChIInChI=1S/C23H20O4/c1-13-6-7-14(2)17(10-13)11-15-4-3-5-18-21(24)19-12-16(23(25)26)8-9-20(19)27-22(15)18/h6-12H,3-5H2,1-2H3,(H,25,26)
InChIKeyYYSFFTJACWZBAE-UHFFFAOYSA-N
XLogP4.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid?
The IUPAC name of 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid (CID 54534311) is 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid is Cc1ccc(C)c(C=C2CCCc3c2oc2ccc(C(=O)O)cc2c3=O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid?
The InChIKey is YYSFFTJACWZBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-13-6-7-14(2)17(10-13)11-15-4-3-5-18-21(24)19-12-16(23(25)26)8-9-20(19)27-22(15)18/h6-12H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid?
5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methylidene]-9-oxo-7,8-dihydro-6H-xanthene-2-carboxylic acid is sourced from PubChem (CID 54534311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).