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

C26H14F6N2O5 — CID 58300681

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C26H14F6N2O5/c1-33-20(36)16-8-2-12(10-18(16)21(33)37)24(25(27,28)29,26(30,31)32)13-3-9-17-19(11-13)23(39)34(22(17)38)14-4-6-15(35)7-5-14/h2-11,35H,1H3
InChIKeyXCHUXUWRHFWELC-UHFFFAOYSA-N
MW548.40 g/mol
LogP4.83
Rot. Bonds3

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

5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 58300681) has the molecular formula C26H14F6N2O5 and a molecular weight of 548.40 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-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-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID58300681
Molecular FormulaC26H14F6N2O5
Molecular Weight548.40 g/mol
Exact Mass548.08
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C26H14F6N2O5/c1-33-20(36)16-8-2-12(10-18(16)21(33)37)24(25(27,28)29,26(30,31)32)13-3-9-17-19(11-13)23(39)34(22(17)38)14-4-6-15(35)7-5-14/h2-11,35H,1H3
InChIKeyXCHUXUWRHFWELC-UHFFFAOYSA-N
XLogP4.83
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyphenyl)-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-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 58300681) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(O)cc3)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-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is XCHUXUWRHFWELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O5/c1-33-20(36)16-8-2-12(10-18(16)21(33)37)24(25(27,28)29,26(30,31)32)13-3-9-17-19(11-13)23(39)34(22(17)38)14-4-6-15(35)7-5-14/h2-11,35H,1H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 548.40 g/mol, XLogP of 4.83, 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-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58300681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).