[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H19F3N2O5 — CID 1189957

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)c1C
InChIInChI=1S/C26H19F3N2O5/c1-14-5-3-8-21(15(14)2)31-23(33)19-10-9-16(11-20(19)24(31)34)25(35)36-13-22(32)30-18-7-4-6-17(12-18)26(27,28)29/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyDDRNBWBWOXPISS-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.92
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1189957) has the molecular formula C26H19F3N2O5 and a molecular weight of 496.44 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1189957
Molecular FormulaC26H19F3N2O5
Molecular Weight496.44 g/mol
Exact Mass496.12
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)c1C
InChIInChI=1S/C26H19F3N2O5/c1-14-5-3-8-21(15(14)2)31-23(33)19-10-9-16(11-20(19)24(31)34)25(35)36-13-22(32)30-18-7-4-6-17(12-18)26(27,28)29/h3-12H,13H2,1-2H3,(H,30,32)
InChIKeyDDRNBWBWOXPISS-UHFFFAOYSA-N
XLogP4.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16576081
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide
CID 3872761
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1189957) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)c1C.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DDRNBWBWOXPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c1-14-5-3-8-21(15(14)2)31-23(33)19-10-9-16(11-20(19)24(31)34)25(35)36-13-22(32)30-18-7-4-6-17(12-18)26(27,28)29/h3-12H,13H2,1-2H3,(H,30,32).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 496.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).