2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid

C22H15NO6 — CID 11486064

IUPAC2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid
SMILESCC(=O)c1c2c(c(C)n1-c1ccccc1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C22H15NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,25H,1-2H3,(H,28,29)
InChIKeyADYJKPPPZQUXSH-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.17
Rot. Bonds3

About 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid

2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid (PubChem CID 11486064) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid
PubChem CID11486064
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid
SMILESCC(=O)c1c2c(c(C)n1-c1ccccc1C(=O)O)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C22H15NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,25H,1-2H3,(H,28,29)
InChIKeyADYJKPPPZQUXSH-UHFFFAOYSA-N
XLogP3.17
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The IUPAC name of 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid (CID 11486064) is 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The canonical SMILES for 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid is CC(=O)c1c2c(c(C)n1-c1ccccc1C(=O)O)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid?
The InChIKey is ADYJKPPPZQUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,25H,1-2H3,(H,28,29).
What are the key properties of 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid?
2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid has a molecular weight of 389.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid is sourced from PubChem (CID 11486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).