5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione

C34H22F6N2O5 — CID 134224468

IUPAC5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(-c5ccccc5C(F)(F)F)c(C(F)(F)F)c3)C4=O)cc2C1=O
InChIInChI=1S/C34H22F6N2O5/c1-32(2,3)42-30(45)23-13-10-19(16-25(23)31(42)46)47-18-9-12-22-24(15-18)29(44)41(28(22)43)17-8-11-21(27(14-17)34(38,39)40)20-6-4-5-7-26(20)33(35,36)37/h4-16H,1-3H3
InChIKeyDWYJHVMEEOUTDM-UHFFFAOYSA-N
MW652.55 g/mol
LogP8.38
Rot. Bonds4

About 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione

5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione (PubChem CID 134224468) has the molecular formula C34H22F6N2O5 and a molecular weight of 652.55 g/mol. Its IUPAC name is 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione
PubChem CID134224468
Molecular FormulaC34H22F6N2O5
Molecular Weight652.55 g/mol
Exact Mass652.14
IUPAC Name5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(-c5ccccc5C(F)(F)F)c(C(F)(F)F)c3)C4=O)cc2C1=O
InChIInChI=1S/C34H22F6N2O5/c1-32(2,3)42-30(45)23-13-10-19(16-25(23)31(42)46)47-18-9-12-22-24(15-18)29(44)41(28(22)43)17-8-11-21(27(14-17)34(38,39)40)20-6-4-5-7-26(20)33(35,36)37/h4-16H,1-3H3
InChIKeyDWYJHVMEEOUTDM-UHFFFAOYSA-N
XLogP8.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 58.38
H-Bond Donors ≤ 50
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-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione (CID 134224468) is 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(-c5ccccc5C(F)(F)F)c(C(F)(F)F)c3)C4=O)cc2C1=O.
What is the InChIKey of 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione?
The InChIKey is DWYJHVMEEOUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6N2O5/c1-32(2,3)42-30(45)23-13-10-19(16-25(23)31(42)46)47-18-9-12-22-24(15-18)29(44)41(28(22)43)17-8-11-21(27(14-17)34(38,39)40)20-6-4-5-7-26(20)33(35,36)37/h4-16H,1-3H3.
What are the key properties of 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione?
5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione has a molecular weight of 652.55 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 134224468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).