ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid

C23H20O5 — CID 167443987

IUPACethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
SMILESCC.Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1C(=O)O
InChIInChI=1S/C21H14O5.C2H6/c1-11-3-2-4-16(19(11)21(24)25)20-14-7-5-12(22)9-17(14)26-18-10-13(23)6-8-15(18)20;1-2/h2-10,22H,1H3,(H,24,25);1-2H3
InChIKeyGNTXIVQKYQDSIB-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.30
Rot. Bonds2

About ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid

ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid (PubChem CID 167443987) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid.

Molecular Properties

Compound Nameethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
PubChem CID167443987
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Nameethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
SMILESCC.Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1C(=O)O
InChIInChI=1S/C21H14O5.C2H6/c1-11-3-2-4-16(19(11)21(24)25)20-14-7-5-12(22)9-17(14)26-18-10-13(23)6-8-15(18)20;1-2/h2-10,22H,1H3,(H,24,25);1-2H3
InChIKeyGNTXIVQKYQDSIB-UHFFFAOYSA-N
XLogP5.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
3-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]phthalic acid
CID 71667902
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
CID 177485324
CID 177485324
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
CID 11313593

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid?
The IUPAC name of ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid (CID 167443987) is ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid.
What is the SMILES notation for ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid?
The canonical SMILES for ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid is CC.Cc1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1C(=O)O.
What is the InChIKey of ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid?
The InChIKey is GNTXIVQKYQDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5.C2H6/c1-11-3-2-4-16(19(11)21(24)25)20-14-7-5-12(22)9-17(14)26-18-10-13(23)6-8-15(18)20;1-2/h2-10,22H,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid?
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid has a molecular weight of 376.41 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid is sourced from PubChem (CID 167443987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).