About [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
[5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 67788058) has the molecular formula C34H22N2O8
and a molecular weight of 586.56 g/mol. Its IUPAC name is [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
Molecular Properties
| Compound Name | [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate |
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| PubChem CID | 67788058 |
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| Molecular Formula | C34H22N2O8 |
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| Molecular Weight | 586.56 g/mol |
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| Exact Mass | 586.14 |
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| IUPAC Name | [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate |
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| SMILES | C=CCN1C(=O)c2ccc(C(=O)Oc3cccc4c(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cccc34)cc2C1=O |
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| InChI | InChI=1S/C34H22N2O8/c1-3-15-35-29(37)23-13-11-19(17-25(23)31(35)39)33(41)43-27-9-5-8-22-21(27)7-6-10-28(22)44-34(42)20-12-14-24-26(18-20)32(40)36(16-4-2)30(24)38/h3-14,17-18H,1-2,15-16H2 |
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| InChIKey | GJPJDADJMKRRGM-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 127.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.56 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Analyze [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 67788058) is [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3cccc4c(OC(=O)c5ccc6c(c5)C(=O)N(CC=C)C6=O)cccc34)cc2C1=O.
What is the InChIKey of [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is GJPJDADJMKRRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O8/c1-3-15-35-29(37)23-13-11-19(17-25(23)31(35)39)33(41)43-27-9-5-8-22-21(27)7-6-10-28(22)44-34(42)20-12-14-24-26(18-20)32(40)36(16-4-2)30(24)38/h3-14,17-18H,1-2,15-16H2.
What are the key properties of [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 586.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxynaphthalen-1-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 67788058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).