5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol

C25H24O6 — CID 145053432

IUPAC5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
SMILESCC.CC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.CO
InChIInChI=1S/C22H14O5.C2H6.CH4O/c1-12(23)13-6-8-15(18(10-13)22(25)26)21-16-4-2-3-5-19(16)27-20-11-14(24)7-9-17(20)21;2*1-2/h2-11H,1H3,(H,25,26);1-2H3;2H,1H3
InChIKeyFZFIBIPYFTYJSP-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.10
Rot. Bonds3

About 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol

5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol (PubChem CID 145053432) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol.

Molecular Properties

Compound Name5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
PubChem CID145053432
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
SMILESCC.CC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.CO
InChIInChI=1S/C22H14O5.C2H6.CH4O/c1-12(23)13-6-8-15(18(10-13)22(25)26)21-16-4-2-3-5-19(16)27-20-11-14(24)7-9-17(20)21;2*1-2/h2-11H,1H3,(H,25,26);1-2H3;2H,1H3
InChIKeyFZFIBIPYFTYJSP-UHFFFAOYSA-N
XLogP5.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.10
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

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
9-[2-(hydroxymethyl)phenyl]xanthen-3-one
CID 143532367
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
CID 87693451
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
9-(4-amino-2-methylphenyl)xanthen-3-one
CID 143374251
9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
CID 164947219
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102160110
5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89141435
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol?
The IUPAC name of 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol (CID 145053432) is 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol.
What is the SMILES notation for 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol?
The canonical SMILES for 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol is CC.CC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.CO.
What is the InChIKey of 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol?
The InChIKey is FZFIBIPYFTYJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5.C2H6.CH4O/c1-12(23)13-6-8-15(18(10-13)22(25)26)21-16-4-2-3-5-19(16)27-20-11-14(24)7-9-17(20)21;2*1-2/h2-11H,1H3,(H,25,26);1-2H3;2H,1H3.
What are the key properties of 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol?
5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol has a molecular weight of 420.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol is sourced from PubChem (CID 145053432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).