[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

C21H17FN2O7 — CID 2292752

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H17FN2O7/c1-11(2)18(21(28)31-10-16(25)12-6-8-13(22)9-7-12)23-19(26)14-4-3-5-15(24(29)30)17(14)20(23)27/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1
InChIKeyMTLNKYXMRDSVOC-GOSISDBHSA-N
MW428.37 g/mol
LogP2.78
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2292752) has the molecular formula C21H17FN2O7 and a molecular weight of 428.37 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2292752
Molecular FormulaC21H17FN2O7
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H17FN2O7/c1-11(2)18(21(28)31-10-16(25)12-6-8-13(22)9-7-12)23-19(26)14-4-3-5-15(24(29)30)17(14)20(23)27/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1
InChIKeyMTLNKYXMRDSVOC-GOSISDBHSA-N
XLogP2.78
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
CID 98233530
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19646139
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (CID 2292752) is [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is MTLNKYXMRDSVOC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17FN2O7/c1-11(2)18(21(28)31-10-16(25)12-6-8-13(22)9-7-12)23-19(26)14-4-3-5-15(24(29)30)17(14)20(23)27/h3-9,11,18H,10H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 428.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).