About [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate
[2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate (PubChem CID 89262730) has the molecular formula C31H19NO6
and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate.
Molecular Properties
| Compound Name | [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate |
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| PubChem CID | 89262730 |
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| Molecular Formula | C31H19NO6 |
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| Molecular Weight | 501.49 g/mol |
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| Exact Mass | 501.12 |
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| IUPAC Name | [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate |
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| SMILES | O=C(Oc1ccc(N2C(=O)c3cccc4cc(OC(=O)c5ccccc5)cc(c34)C2=O)cc1)C1=CCC=C1 |
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| InChI | InChI=1S/C31H19NO6/c33-28-25-12-6-11-21-17-24(38-31(36)19-7-2-1-3-8-19)18-26(27(21)25)29(34)32(28)22-13-15-23(16-14-22)37-30(35)20-9-4-5-10-20/h1-4,6-18H,5H2 |
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| InChIKey | WHJLOSDVAMRYIR-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 89.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.49 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate?
The IUPAC name of [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate (CID 89262730) is [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate.
What is the SMILES notation for [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate?
The canonical SMILES for [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate is O=C(Oc1ccc(N2C(=O)c3cccc4cc(OC(=O)c5ccccc5)cc(c34)C2=O)cc1)C1=CCC=C1.
What is the InChIKey of [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate?
The InChIKey is WHJLOSDVAMRYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO6/c33-28-25-12-6-11-21-17-24(38-31(36)19-7-2-1-3-8-19)18-26(27(21)25)29(34)32(28)22-13-15-23(16-14-22)37-30(35)20-9-4-5-10-20/h1-4,6-18H,5H2.
What are the key properties of [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate?
[2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate has a molecular weight of 501.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate is sourced from PubChem (CID 89262730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).