About [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate
[4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate (PubChem CID 3100600) has the molecular formula C34H18N4O8
and a molecular weight of 610.54 g/mol. Its IUPAC name is [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate.
Molecular Properties
| Compound Name | [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate |
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| PubChem CID | 3100600 |
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| Molecular Formula | C34H18N4O8 |
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| Molecular Weight | 610.54 g/mol |
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| Exact Mass | 610.11 |
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| IUPAC Name | [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate |
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| SMILES | O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)cc1)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O |
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| InChI | InChI=1S/C34H18N4O8/c39-29-23-13-7-19(17-25(23)31(41)37(29)27-5-1-3-15-35-27)33(43)45-21-9-11-22(12-10-21)46-34(44)20-8-14-24-26(18-20)32(42)38(30(24)40)28-6-2-4-16-36-28/h1-18H |
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| InChIKey | OLSGMQWEVHYHCT-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 153.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 610.54 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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 [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate?
The IUPAC name of [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate (CID 3100600) is [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate is O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccn2)C3=O)cc1)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.
What is the InChIKey of [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate?
The InChIKey is OLSGMQWEVHYHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4O8/c39-29-23-13-7-19(17-25(23)31(41)37(29)27-5-1-3-15-35-27)33(43)45-21-9-11-22(12-10-21)46-34(44)20-8-14-24-26(18-20)32(42)38(30(24)40)28-6-2-4-16-36-28/h1-18H.
What are the key properties of [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate?
[4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate has a molecular weight of 610.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-2-pyridin-2-ylisoindole-5-carbonyl)oxyphenyl] 1,3-dioxo-2-pyridin-2-ylisoindole-5-carboxylate is sourced from PubChem (CID 3100600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).