[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C25H19FN2O5 — CID 4858227

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19FN2O5/c1-15(28-23(30)19-9-5-6-10-20(19)24(28)31)25(32)33-21(16-7-3-2-4-8-16)22(29)27-18-13-11-17(26)12-14-18/h2-15,21H,1H3,(H,27,29)
InChIKeySAYGRMXQNDDUNX-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.73
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 4858227) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID4858227
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19FN2O5/c1-15(28-23(30)19-9-5-6-10-20(19)24(28)31)25(32)33-21(16-7-3-2-4-8-16)22(29)27-18-13-11-17(26)12-14-18/h2-15,21H,1H3,(H,27,29)
InChIKeySAYGRMXQNDDUNX-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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-Fluoro-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089228
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
Isoindolinone scaffold, 36
CID 16090396
2-Oxo-2-phenylethyl 2-(4-(1,3-dioxoisoindolin-2-yl)benzamido)acetate
CID 1616206
2-(1,3-dioxoisoindol-2-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387645
(2-Anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2455239
methyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate
CID 2787705
Ethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788214
Methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
[1-[4-(Dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 3407698
(2-Anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate
CID 3640317
ethyl 3-[4-(acetylamino)phenyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3895680

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 4858227) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is SAYGRMXQNDDUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-15(28-23(30)19-9-5-6-10-20(19)24(28)31)25(32)33-21(16-7-3-2-4-8-16)22(29)27-18-13-11-17(26)12-14-18/h2-15,21H,1H3,(H,27,29).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 446.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 4858227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).