5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione

C17H13NO4 — CID 21024691

IUPAC5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(C(C)=O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-10(19)11-3-8-14-15(9-11)17(21)18(16(14)20)12-4-6-13(22-2)7-5-12/h3-9H,1-2H3
InChIKeyXLUJFVKMMIJQHX-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.70
Rot. Bonds3

About 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione

5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione (PubChem CID 21024691) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
PubChem CID21024691
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(C(C)=O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-10(19)11-3-8-14-15(9-11)17(21)18(16(14)20)12-4-6-13(22-2)7-5-12/h3-9H,1-2H3
InChIKeyXLUJFVKMMIJQHX-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
2-(4-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 17361614
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione (CID 21024691) is 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione is COc1ccc(N2C(=O)c3ccc(C(C)=O)cc3C2=O)cc1.
What is the InChIKey of 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione?
The InChIKey is XLUJFVKMMIJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10(19)11-3-8-14-15(9-11)17(21)18(16(14)20)12-4-6-13(22-2)7-5-12/h3-9H,1-2H3.
What are the key properties of 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione?
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione has a molecular weight of 295.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 21024691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).