5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid

C22H24O4 — CID 12825848

IUPAC5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C22H24O4/c1-21(2,3)13-10-15-18(23)14-9-12(20(24)25)7-8-17(14)26-19(15)16(11-13)22(4,5)6/h7-11H,1-6H3,(H,24,25)
InChIKeyDNEQKAFNLIPAOE-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.24
Rot. Bonds1

About 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid

5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid (PubChem CID 12825848) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
PubChem CID12825848
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C22H24O4/c1-21(2,3)13-10-15-18(23)14-9-12(20(24)25)7-8-17(14)26-19(15)16(11-13)22(4,5)6/h7-11H,1-6H3,(H,24,25)
InChIKeyDNEQKAFNLIPAOE-UHFFFAOYSA-N
XLogP5.24
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.24
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-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
CID 12825847
2,7-ditert-butylxanthen-9-one
CID 10859809
7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
CID 76956149
7-acetyl-5-(2-hydroxyethoxy)-9-oxoxanthene-2-carboxylic acid
CID 23347467
5-oxochromeno[2,3-c]pyridine-7-carboxylic acid
CID 121468128
7-formyloxy-9-oxoxanthene-2-carboxylic acid
CID 58099905
3-amino-6,8-ditert-butylchromen-4-one
CID 102172550
6,8-ditert-butyl-4-oxochromene-2-carboxylate
CID 6919022
5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid
CID 76966952
9-oxo-7-piperidin-1-ylsulfonylxanthene-2-carboxylic acid
CID 57081779
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164685560
3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
CID 69362044

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid?
The IUPAC name of 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid (CID 12825848) is 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid.
What is the SMILES notation for 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid?
The canonical SMILES for 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid is CC(C)(C)c1cc(C(C)(C)C)c2oc3ccc(C(=O)O)cc3c(=O)c2c1.
What is the InChIKey of 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid?
The InChIKey is DNEQKAFNLIPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-21(2,3)13-10-15-18(23)14-9-12(20(24)25)7-8-17(14)26-19(15)16(11-13)22(4,5)6/h7-11H,1-6H3,(H,24,25).
What are the key properties of 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid?
5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid is sourced from PubChem (CID 12825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).