[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C25H19FN2O5 — CID 55422166

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H19FN2O5/c1-15(22(29)27-19-9-5-8-18(26)13-19)33-25(32)17-10-11-20-21(12-17)24(31)28(23(20)30)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,27,29)
InChIKeyAGXQSRZWHBUSLJ-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.81
Rot. Bonds6

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55422166) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55422166
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H19FN2O5/c1-15(22(29)27-19-9-5-8-18(26)13-19)33-25(32)17-10-11-20-21(12-17)24(31)28(23(20)30)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,27,29)
InChIKeyAGXQSRZWHBUSLJ-UHFFFAOYSA-N
XLogP3.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.81
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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4670584
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 46623785
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 2411746
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796317
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 55422166) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AGXQSRZWHBUSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-15(22(29)27-19-9-5-8-18(26)13-19)33-25(32)17-10-11-20-21(12-17)24(31)28(23(20)30)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,27,29).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55422166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).