2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid

C24H20O4 — CID 135251123

IUPAC2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C24H20O4/c1-24(2,3)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27/h4-13H,1-3H3,(H,26,27)
InChIKeyFWTGDGXUNLLCNL-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.56
Rot. Bonds2

About 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid

2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 135251123) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
PubChem CID135251123
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C24H20O4/c1-24(2,3)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27/h4-13H,1-3H3,(H,26,27)
InChIKeyFWTGDGXUNLLCNL-UHFFFAOYSA-N
XLogP5.56
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.56
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

2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
CID 71490024
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
CID 145053432
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
CID 87693451

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid (CID 135251123) is 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid is CC(C)(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is FWTGDGXUNLLCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-24(2,3)14-8-10-18-20(12-14)28-21-13-15(25)9-11-19(21)22(18)16-6-4-5-7-17(16)23(26)27/h4-13H,1-3H3,(H,26,27).
What are the key properties of 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid?
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 135251123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).