2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

C26H17F3N2O4 — CID 20782880

IUPAC2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(F)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)F)cc3C2=O)cc1
InChIInChI=1S/C26H17F3N2O4/c1-13-3-7-16(8-4-13)31-23(34)18-10-6-15(12-20(18)24(31)35)26(29,25(27)28)14-5-9-17-19(11-14)22(33)30(2)21(17)32/h3-12,25H,1-2H3
InChIKeyWCCHPWWGOOONJC-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.50
Rot. Bonds4

About 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione

2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 20782880) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID20782880
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(F)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)F)cc3C2=O)cc1
InChIInChI=1S/C26H17F3N2O4/c1-13-3-7-16(8-4-13)31-23(34)18-10-6-15(12-20(18)24(31)35)26(29,25(27)28)14-5-9-17-19(11-14)22(33)30(2)21(17)32/h3-12,25H,1-2H3
InChIKeyWCCHPWWGOOONJC-UHFFFAOYSA-N
XLogP4.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione (CID 20782880) is 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(F)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)F)cc3C2=O)cc1.
What is the InChIKey of 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is WCCHPWWGOOONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c1-13-3-7-16(8-4-13)31-23(34)18-10-6-15(12-20(18)24(31)35)26(29,25(27)28)14-5-9-17-19(11-14)22(33)30(2)21(17)32/h3-12,25H,1-2H3.
What are the key properties of 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione?
2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 478.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1,2,2-trifluoro-1-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 20782880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).