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

C30H19N3O9 — CID 126188495

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

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126188495) has the molecular formula C30H19N3O9 and a molecular weight of 565.49 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126188495
• Molecular Formula: C30H19N3O9
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.11
• IUPAC Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: Cc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
• InChI: InChI=1S/C30H19N3O9/c1-17-10-11-20(16-24(17)31-28(35)22-8-5-9-23(33(40)41)25(22)29(31)36)30(37)42-27(26(34)18-6-3-2-4-7-18)19-12-14-21(15-13-19)32(38)39/h2-16,27H,1H3/t27-/m0/s1
• InChIKey: JJCKLVOLOUYJPU-MHZLTWQESA-N
• XLogP: 5.39
• TPSA: 167.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 126188495) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is Cc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.

What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is JJCKLVOLOUYJPU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H19N3O9/c1-17-10-11-20(16-24(17)31-28(35)22-8-5-9-23(33(40)41)25(22)29(31)36)30(37)42-27(26(34)18-6-3-2-4-7-18)19-12-14-21(15-13-19)32(38)39/h2-16,27H,1H3/t27-/m0/s1.

What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 565.49 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126188495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).