2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

C23H22F3NO4 — CID 70492594

IUPAC2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)OCC(F)(F)F)c2C1=O
InChIInChI=1S/C23H22F3NO4/c1-12(2)14-7-5-8-15(13(3)4)19(14)27-20(28)16-9-6-10-17(18(16)21(27)29)22(30)31-11-23(24,25)26/h5-10,12-13H,11H2,1-4H3
InChIKeyIMCWFCHKVRJNCY-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.45
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (PubChem CID 70492594) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
PubChem CID70492594
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)OCC(F)(F)F)c2C1=O
InChIInChI=1S/C23H22F3NO4/c1-12(2)14-7-5-8-15(13(3)4)19(14)27-20(28)16-9-6-10-17(18(16)21(27)29)22(30)31-11-23(24,25)26/h5-10,12-13H,11H2,1-4H3
InChIKeyIMCWFCHKVRJNCY-UHFFFAOYSA-N
XLogP5.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.45
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 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (CID 70492594) is 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)OCC(F)(F)F)c2C1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The InChIKey is IMCWFCHKVRJNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-12(2)14-7-5-8-15(13(3)4)19(14)27-20(28)16-9-6-10-17(18(16)21(27)29)22(30)31-11-23(24,25)26/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate has a molecular weight of 433.43 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is sourced from PubChem (CID 70492594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).