5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione

C31H22F6N2O6 — CID 54222903

IUPAC5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione
SMILESCC(=O)c1cccc(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1.CN1C(=O)c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H13NO4.C13H9F6NO2/c1-10(20)11-4-3-5-12(8-11)16(21)13-6-7-14-15(9-13)18(23)19(2)17(14)22;1-11(12(14,15)16,13(17,18)19)6-3-4-7-8(5-6)10(22)20(2)9(7)21/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyQDVURLNLMOLRNH-UHFFFAOYSA-N
MW632.51 g/mol
LogP5.64
Rot. Bonds4

About 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione

5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione (PubChem CID 54222903) has the molecular formula C31H22F6N2O6 and a molecular weight of 632.51 g/mol. Its IUPAC name is 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione
PubChem CID54222903
Molecular FormulaC31H22F6N2O6
Molecular Weight632.51 g/mol
Exact Mass632.14
IUPAC Name5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione
SMILESCC(=O)c1cccc(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1.CN1C(=O)c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H13NO4.C13H9F6NO2/c1-10(20)11-4-3-5-12(8-11)16(21)13-6-7-14-15(9-13)18(23)19(2)17(14)22;1-11(12(14,15)16,13(17,18)19)6-3-4-7-8(5-6)10(22)20(2)9(7)21/h3-9H,1-2H3;3-5H,1-2H3
InChIKeyQDVURLNLMOLRNH-UHFFFAOYSA-N
XLogP5.64
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 405254
2-(3-(4,4-Dimethyl-2,6-dioxo-cyclohexyl)-propyl)-isoindole-1,3-dione
CID 661406
2-[2-(Cyclohex-1-EN-1-YL)ethyl]-N-cyclohexyl-N-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 3589268
[2,2-Dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10009225
[2,2-Dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10348407
5-Benzoyl-2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3-dione
CID 10411563
[2,2-Dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10908937
3-(1,3-Dioxoisoindol-2-yl)propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10963806
3-[1,3-Dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10974912
6-[Dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazanium dibromide
CID 10985525
6-[Dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl-[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazanium
CID 10985526
[2,2-Dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 11039966

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione (CID 54222903) is 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione is CC(=O)c1cccc(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1.CN1C(=O)c2ccc(C(C)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione?
The InChIKey is QDVURLNLMOLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.C13H9F6NO2/c1-10(20)11-4-3-5-12(8-11)16(21)13-6-7-14-15(9-13)18(23)19(2)17(14)22;1-11(12(14,15)16,13(17,18)19)6-3-4-7-8(5-6)10(22)20(2)9(7)21/h3-9H,1-2H3;3-5H,1-2H3.
What are the key properties of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione?
5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione has a molecular weight of 632.51 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 54222903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).