[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H20FNO5 — CID 3751012

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20FNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3
InChIKeyCJASOPDKAGPPCZ-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.26
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3751012) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID3751012
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20FNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3
InChIKeyCJASOPDKAGPPCZ-UHFFFAOYSA-N
XLogP3.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789888

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3751012) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is CJASOPDKAGPPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5/c1-13(2)11-18(24-20(26)16-5-3-4-6-17(16)21(24)27)22(28)29-12-19(25)14-7-9-15(23)10-8-14/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 397.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3751012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).