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

C52H40F6N4O12 — CID 161057119

IUPAC5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
SMILESCC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.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.COc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C18H13NO4.C13H9F6NO2.C11H9NO3.C10H9NO3/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;1-6(13)7-3-4-8-9(5-7)11(15)12(2)10(8)14;1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13/h3-9H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3
InChIKeyUCWZLDYPAFILAQ-UHFFFAOYSA-N
MW1026.90 g/mol
LogP7.68
Rot. Bonds6

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

5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione (PubChem CID 161057119) has the molecular formula C52H40F6N4O12 and a molecular weight of 1026.90 g/mol. Its IUPAC name is 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
PubChem CID161057119
Molecular FormulaC52H40F6N4O12
Molecular Weight1026.90 g/mol
Exact Mass1026.25
IUPAC Name5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
SMILESCC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.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.COc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C18H13NO4.C13H9F6NO2.C11H9NO3.C10H9NO3/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;1-6(13)7-3-4-8-9(5-7)11(15)12(2)10(8)14;1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13/h3-9H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3
InChIKeyUCWZLDYPAFILAQ-UHFFFAOYSA-N
XLogP7.68
TPSA209.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.90
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

5-[2-Fluoro-4-[2-[3-fluoro-4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 18961412
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
Ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
CID 20588779
5-[2-[5-[1,1,1,3,3,3-Hexafluoro-2-[4-methyl-3-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 58300660
5-[2-[5-[1,1,1,3,3,3-Hexafluoro-2-[4-methyl-3-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]-2-methylphenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 58300673
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422088
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422090
2-[4-[2-(3,4-Dimethylphenyl)propan-2-yl]-2-methylphenyl]-5-[1,1,1,3,3,3-hexafluoro-2-[2-[2-methyl-4-[2-[3-methyl-4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 58692155
5-[2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxy-2-methylisoindole-1,3-dione
CID 59753194
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 87923202
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
2-cyclopentyl-5-[[3-[4-[3-[6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclopentyl]phenyl]phenyl]methoxy]-3H-isoindol-1-one
CID 123365027

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione?
The IUPAC name of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione (CID 161057119) is 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione is CC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.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.COc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione?
The InChIKey is UCWZLDYPAFILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.C13H9F6NO2.C11H9NO3.C10H9NO3/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;1-6(13)7-3-4-8-9(5-7)11(15)12(2)10(8)14;1-11-9(12)7-4-3-6(14-2)5-8(7)10(11)13/h3-9H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3.
What are the key properties of 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione?
5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione has a molecular weight of 1026.90 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 161057119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).