[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C25H17F2N3O6 — CID 34512063

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H17F2N3O6/c26-19-10-7-15(11-20(19)27)29-21(31)12-28-22(32)13-36-25(35)14-5-8-16(9-6-14)30-23(33)17-3-1-2-4-18(17)24(30)34/h1-11H,12-13H2,(H,28,32)(H,29,31)
InChIKeyZLZRNBLQHHXOSX-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.68
Rot. Bonds7

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 34512063) has the molecular formula C25H17F2N3O6 and a molecular weight of 493.42 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID34512063
Molecular FormulaC25H17F2N3O6
Molecular Weight493.42 g/mol
Exact Mass493.11
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H17F2N3O6/c26-19-10-7-15(11-20(19)27)29-21(31)12-28-22(32)13-36-25(35)14-5-8-16(9-6-14)30-23(33)17-3-1-2-4-18(17)24(30)34/h1-11H,12-13H2,(H,28,32)(H,29,31)
InChIKeyZLZRNBLQHHXOSX-UHFFFAOYSA-N
XLogP2.68
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644435
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 34512063) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is ZLZRNBLQHHXOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O6/c26-19-10-7-15(11-20(19)27)29-21(31)12-28-22(32)13-36-25(35)14-5-8-16(9-6-14)30-23(33)17-3-1-2-4-18(17)24(30)34/h1-11H,12-13H2,(H,28,32)(H,29,31).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 493.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 34512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).