About 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 58078324) has the molecular formula C40H28N2O5
and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione |
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| PubChem CID | 58078324 |
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| Molecular Formula | C40H28N2O5 |
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| Molecular Weight | 616.67 g/mol |
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| Exact Mass | 616.20 |
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| IUPAC Name | 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione |
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| SMILES | CC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c2)C3=O)cc1 |
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| InChI | InChI=1S/C40H28N2O5/c1-40(2,3)27-15-17-30(18-16-27)47-31-19-21-33-35(24-31)39(46)42(37(33)44)29-11-7-10-28(23-29)41-36(43)32-20-14-26(22-34(32)38(41)45)13-12-25-8-5-4-6-9-25/h4-11,14-24H,1-3H3 |
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| InChIKey | DPNLOEYOHJJOQV-UHFFFAOYSA-N |
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| XLogP | 7.78 |
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| TPSA | 83.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.67 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 58078324) is 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is CC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c2)C3=O)cc1.
What is the InChIKey of 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is DPNLOEYOHJJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O5/c1-40(2,3)27-15-17-30(18-16-27)47-31-19-21-33-35(24-31)39(46)42(37(33)44)29-11-7-10-28(23-29)41-36(43)32-20-14-26(22-34(32)38(41)45)13-12-25-8-5-4-6-9-25/h4-11,14-24H,1-3H3.
What are the key properties of 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 616.67 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 58078324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).