[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16N2O7 — CID 1203794

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C24H16N2O7/c1-14(21(27)15-6-3-2-4-7-15)33-24(30)16-10-11-19-20(12-16)23(29)25(22(19)28)17-8-5-9-18(13-17)26(31)32/h2-14H,1H3/t14-/m1/s1
InChIKeyLOMJLBFVWCQLKS-CQSZACIVSA-N
MW444.40 g/mol
LogP3.82
Rot. Bonds6

About [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1203794) has the molecular formula C24H16N2O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1203794
Molecular FormulaC24H16N2O7
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C24H16N2O7/c1-14(21(27)15-6-3-2-4-7-15)33-24(30)16-10-11-19-20(12-16)23(29)25(22(19)28)17-8-5-9-18(13-17)26(31)32/h2-14H,1H3/t14-/m1/s1
InChIKeyLOMJLBFVWCQLKS-CQSZACIVSA-N
XLogP3.82
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.82
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

phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3989944
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1203794) is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LOMJLBFVWCQLKS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H16N2O7/c1-14(21(27)15-6-3-2-4-7-15)33-24(30)16-10-11-19-20(12-16)23(29)25(22(19)28)17-8-5-9-18(13-17)26(31)32/h2-14H,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 444.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1203794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).