(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C25H17F3N2O6 — CID 4856332

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O6/c26-25(27,28)15-6-5-7-16(12-15)29-21(31)13-35-20-11-4-3-10-19(20)24(34)36-14-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-12H,13-14H2,(H,29,31)
InChIKeyAKOXTDJUTOWHQC-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.13
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 4856332) has the molecular formula C25H17F3N2O6 and a molecular weight of 498.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID4856332
Molecular FormulaC25H17F3N2O6
Molecular Weight498.41 g/mol
Exact Mass498.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O6/c26-25(27,28)15-6-5-7-16(12-15)29-21(31)13-35-20-11-4-3-10-19(20)24(34)36-14-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-12H,13-14H2,(H,29,31)
InChIKeyAKOXTDJUTOWHQC-UHFFFAOYSA-N
XLogP4.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2413634
[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2513576
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
N-(3-chloro-2-methylphenyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1313623
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
2-[2-propan-2-yl-5-(trifluoromethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21204509
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113202064
2-[2-(dimethylamino)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27666765
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4559075

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 4856332) is (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is O=C(COc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is AKOXTDJUTOWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O6/c26-25(27,28)15-6-5-7-16(12-15)29-21(31)13-35-20-11-4-3-10-19(20)24(34)36-14-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-12H,13-14H2,(H,29,31).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 498.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 4856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).