5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C27H16F6N2O5 — CID 58609094

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1O
InChIInChI=1S/C27H16F6N2O5/c1-12-9-15(5-8-20(12)36)35-23(39)17-7-4-14(11-19(17)24(35)40)25(26(28,29)30,27(31,32)33)13-3-6-16-18(10-13)22(38)34(2)21(16)37/h3-11,36H,1-2H3
InChIKeyUBGMMHVCEZSJBI-UHFFFAOYSA-N
MW562.42 g/mol
LogP5.14
Rot. Bonds3

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 58609094) has the molecular formula C27H16F6N2O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID58609094
Molecular FormulaC27H16F6N2O5
Molecular Weight562.42 g/mol
Exact Mass562.10
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1O
InChIInChI=1S/C27H16F6N2O5/c1-12-9-15(5-8-20(12)36)35-23(39)17-7-4-14(11-19(17)24(35)40)25(26(28,29)30,27(31,32)33)13-3-6-16-18(10-13)22(38)34(2)21(16)37/h3-11,36H,1-2H3
InChIKeyUBGMMHVCEZSJBI-UHFFFAOYSA-N
XLogP5.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2867309
1,3-dihydroisoindol-2-yl-[2-hydroxy-5-(N-methylanilino)phenyl]methanone
CID 145954924
2-benzyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2204126
5,5'-carbonylbis[2-(4-hydroxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1081995
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 13576542
2,6-Bis-(4-hydroxy-phenyl)-pyrrolo[3,4-f]isoindole-1,3,5,7-tetraone
CID 634046
5-Fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione
CID 4200981
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-2-(trifluoromethyl)benzamide;dihydrochloride
CID 13576541
N-(4-hydroxyphenyl)-1,3-dioxo-2-propyl-5-isoindolinecarboxamide
CID 888717
N,N'-[Hexafluoroisopropylidenebis(6-hydroxy-3,1-phenylene)]bisphthalimide
CID 101779772
2,6-Bis(4-hydroxy-2-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1123732
2,6-bis(2-hydroxy-5-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 1366088

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 58609094) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is UBGMMHVCEZSJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O5/c1-12-9-15(5-8-20(12)36)35-23(39)17-7-4-14(11-19(17)24(35)40)25(26(28,29)30,27(31,32)33)13-3-6-16-18(10-13)22(38)34(2)21(16)37/h3-11,36H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 562.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58609094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).