phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

C21H18N2O7 — CID 2883052

IUPACphenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18N2O7/c1-12(2)18(21(27)30-11-16(24)13-7-4-3-5-8-13)22-19(25)14-9-6-10-15(23(28)29)17(14)20(22)26/h3-10,12,18H,11H2,1-2H3
InChIKeyAAUHRYMOXGIHPM-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.64
Rot. Bonds7

About phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2883052) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namephenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2883052
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Namephenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H18N2O7/c1-12(2)18(21(27)30-11-16(24)13-7-4-3-5-8-13)22-19(25)14-9-6-10-15(23(28)29)17(14)20(22)26/h3-10,12,18H,11H2,1-2H3
InChIKeyAAUHRYMOXGIHPM-UHFFFAOYSA-N
XLogP2.64
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.64
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

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19646139
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[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)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (CID 2883052) is phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is CC(C)C(C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AAUHRYMOXGIHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-12(2)18(21(27)30-11-16(24)13-7-4-3-5-8-13)22-19(25)14-9-6-10-15(23(28)29)17(14)20(22)26/h3-10,12,18H,11H2,1-2H3.
What are the key properties of phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 410.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2883052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).