[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C36H28N2O8 — CID 98281066

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98281066) has the molecular formula C36H28N2O8 and a molecular weight of 616.63 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 98281066
• Molecular Formula: C36H28N2O8
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.18
• IUPAC Name: [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C36H28N2O8/c39-31(22-8-14-27(15-9-22)46-28-16-12-26(13-17-28)38(43)44)20-45-36(42)23-6-10-25(11-7-23)37-34(40)32-24-18-29(21-4-2-1-3-5-21)30(19-24)33(32)35(37)41/h1-17,24,29-30,32-33H,18-20H2/t24-,29-,30+,32+,33+/m0/s1
• InChIKey: LEJPFFYPVREWFB-QBXGXDJLSA-N
• XLogP: 6.36
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98281066) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is LEJPFFYPVREWFB-QBXGXDJLSA-N. The full InChI is InChI=1S/C36H28N2O8/c39-31(22-8-14-27(15-9-22)46-28-16-12-26(13-17-28)38(43)44)20-45-36(42)23-6-10-25(11-7-23)37-34(40)32-24-18-29(21-4-2-1-3-5-21)30(19-24)33(32)35(37)41/h1-17,24,29-30,32-33H,18-20H2/t24-,29-,30+,32+,33+/m0/s1.

What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 616.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98281066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).