[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H17F2NO5 — CID 22748000

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(F)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17F2NO5/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)20(24)27)21(28)29-10-17(25)12-7-8-15(22)16(23)9-12/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1
InChIKeyAHNUZDIZRJJHGL-GOSISDBHSA-N
MW401.37 g/mol
LogP3.01
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748000) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748000
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(F)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17F2NO5/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)20(24)27)21(28)29-10-17(25)12-7-8-15(22)16(23)9-12/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1
InChIKeyAHNUZDIZRJJHGL-GOSISDBHSA-N
XLogP3.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.01
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

[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748031
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748000) is [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)c(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is AHNUZDIZRJJHGL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-11(2)18(24-19(26)13-5-3-4-6-14(13)20(24)27)21(28)29-10-17(25)12-7-8-15(22)16(23)9-12/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 401.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).