[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C31H27NO4 — CID 98320500

About [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98320500) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 98320500
• Molecular Formula: C31H27NO4
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.19
• IUPAC Name: [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
• InChI: InChI=1S/C31H27NO4/c1-31(2,22-6-4-3-5-7-22)23-12-16-25(17-13-23)36-30(35)19-10-14-24(15-11-19)32-28(33)26-20-8-9-21(18-20)27(26)29(32)34/h3-17,20-21,26-27H,18H2,1-2H3/t20-,21-,26-,27+/m0/s1
• InChIKey: XHDNGLYUAYLYOQ-LKSLQULUSA-N
• XLogP: 5.54
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98320500) is [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

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

The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1.

What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is XHDNGLYUAYLYOQ-LKSLQULUSA-N. The full InChI is InChI=1S/C31H27NO4/c1-31(2,22-6-4-3-5-7-22)23-12-16-25(17-13-23)36-30(35)19-10-14-24(15-11-19)32-28(33)26-20-8-9-21(18-20)27(26)29(32)34/h3-17,20-21,26-27H,18H2,1-2H3/t20-,21-,26-,27+/m0/s1.

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

[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 477.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98320500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).