3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C22H14O6 — CID 58071236

IUPAC3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H14O6/c1-11(23)18-8-12(22(26)27)2-5-15(18)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21/h2-10,24H,1H3,(H,26,27)
InChIKeyHZRJKSPLRBQQJS-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.17
Rot. Bonds3

About 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58071236) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID58071236
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H14O6/c1-11(23)18-8-12(22(26)27)2-5-15(18)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21/h2-10,24H,1H3,(H,26,27)
InChIKeyHZRJKSPLRBQQJS-UHFFFAOYSA-N
XLogP4.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102160110
5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
CID 145053432
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58071236) is 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is HZRJKSPLRBQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c1-11(23)18-8-12(22(26)27)2-5-15(18)21-16-6-3-13(24)9-19(16)28-20-10-14(25)4-7-17(20)21/h2-10,24H,1H3,(H,26,27).
What are the key properties of 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58071236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).