[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C29H22N2O7 — CID 126188433

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 126188433) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• PubChem CID: 126188433
• Molecular Formula: C29H22N2O7
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.14
• IUPAC Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• SMILES: O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
• InChI: InChI=1S/C29H22N2O7/c32-25(18-7-2-1-3-8-18)26(19-13-15-21(16-14-19)31(36)37)38-29(35)20-9-6-10-22(17-20)30-27(33)23-11-4-5-12-24(23)28(30)34/h1-10,13-17,23-24,26H,11-12H2/t23-,24-,26-/m0/s1
• InChIKey: IQTCCUPAVDLIKX-GNKBHMEESA-N
• XLogP: 4.83
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 126188433) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.

What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The InChIKey is IQTCCUPAVDLIKX-GNKBHMEESA-N. The full InChI is InChI=1S/C29H22N2O7/c32-25(18-7-2-1-3-8-18)26(19-13-15-21(16-14-19)31(36)37)38-29(35)20-9-6-10-22(17-20)30-27(33)23-11-4-5-12-24(23)28(30)34/h1-10,13-17,23-24,26H,11-12H2/t23-,24-,26-/m0/s1.

What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 510.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 126188433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).