[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C25H18N2O7 — CID 1315910

IUPAC[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC[C@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H18N2O7/c1-2-20(22(28)15-8-4-3-5-9-15)34-25(31)16-10-6-11-17(14-16)26-23(29)18-12-7-13-19(27(32)33)21(18)24(26)30/h3-14,20H,2H2,1H3/t20-/m0/s1
InChIKeyQFPPNELWLCUMMV-FQEVSTJZSA-N
MW458.43 g/mol
LogP4.21
Rot. Bonds7

About [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1315910) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1315910
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC[C@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H18N2O7/c1-2-20(22(28)15-8-4-3-5-9-15)34-25(31)16-10-6-11-17(14-16)26-23(29)18-12-7-13-19(27(32)33)21(18)24(26)30/h3-14,20H,2H2,1H3/t20-/m0/s1
InChIKeyQFPPNELWLCUMMV-FQEVSTJZSA-N
XLogP4.21
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.21
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

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495
[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3845679
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126185194
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17362707
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 1315910) is [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is CC[C@H](OC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is QFPPNELWLCUMMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-2-20(22(28)15-8-4-3-5-9-15)34-25(31)16-10-6-11-17(14-16)26-23(29)18-12-7-13-19(27(32)33)21(18)24(26)30/h3-14,20H,2H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 458.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1315910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).