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

C33H20F6N2O6 — CID 46853881

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione
SMILESCc1cc(O)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C33H20F6N2O6/c1-15-11-19(42)5-9-25(15)40-27(44)21-7-3-17(13-23(21)29(40)46)31(32(34,35)36,33(37,38)39)18-4-8-22-24(14-18)30(47)41(28(22)45)26-10-6-20(43)12-16(26)2/h3-14,42-43H,1-2H3
InChIKeyPLNHPWWBEVCZJG-UHFFFAOYSA-N
MW654.52 g/mol
LogP6.73
Rot. Bonds4

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

5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione (PubChem CID 46853881) has the molecular formula C33H20F6N2O6 and a molecular weight of 654.52 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione
PubChem CID46853881
Molecular FormulaC33H20F6N2O6
Molecular Weight654.52 g/mol
Exact Mass654.12
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione
SMILESCc1cc(O)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C33H20F6N2O6/c1-15-11-19(42)5-9-25(15)40-27(44)21-7-3-17(13-23(21)29(40)46)31(32(34,35)36,33(37,38)39)18-4-8-22-24(14-18)30(47)41(28(22)45)26-10-6-20(43)12-16(26)2/h3-14,42-43H,1-2H3
InChIKeyPLNHPWWBEVCZJG-UHFFFAOYSA-N
XLogP6.73
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.52
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione (CID 46853881) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione is Cc1cc(O)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione?
The InChIKey is PLNHPWWBEVCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O6/c1-15-11-19(42)5-9-25(15)40-27(44)21-7-3-17(13-23(21)29(40)46)31(32(34,35)36,33(37,38)39)18-4-8-22-24(14-18)30(47)41(28(22)45)26-10-6-20(43)12-16(26)2/h3-14,42-43H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione has a molecular weight of 654.52 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxy-2-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-(4-hydroxy-2-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 46853881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).