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

C29H18N2O7 — CID 126189268

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

[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126189268) has the molecular formula C29H18N2O7 and a molecular weight of 506.47 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126189268
• Molecular Formula: C29H18N2O7
• Molecular Weight: 506.47 g/mol
• Exact Mass: 506.11
• IUPAC Name: [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
• InChI: InChI=1S/C29H18N2O7/c32-25(18-10-3-1-4-11-18)26(19-12-5-2-6-13-19)38-29(35)20-14-7-8-16-22(20)30-27(33)21-15-9-17-23(31(36)37)24(21)28(30)34/h1-17,26H/t26-/m0/s1
• InChIKey: QYRFOJDCMJKJRJ-SANMLTNESA-N
• XLogP: 5.18
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 126189268) is [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

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

The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.

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

The InChIKey is QYRFOJDCMJKJRJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H18N2O7/c32-25(18-10-3-1-4-11-18)26(19-12-5-2-6-13-19)38-29(35)20-14-7-8-16-22(20)30-27(33)21-15-9-17-23(31(36)37)24(21)28(30)34/h1-17,26H/t26-/m0/s1.

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

[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 506.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126189268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).