About 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 102417166) has the molecular formula C42H28N2O8
and a molecular weight of 688.69 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione.
Molecular Properties
| Compound Name | 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione |
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| PubChem CID | 102417166 |
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| Molecular Formula | C42H28N2O8 |
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| Molecular Weight | 688.69 g/mol |
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| Exact Mass | 688.18 |
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| IUPAC Name | 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione |
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| SMILES | Cc1cc(C2(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)c(C)c3)OC(=O)c3ccccc32)ccc1Oc1ccc(N2C(=O)C=CC2=O)cc1 |
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| InChI | InChI=1S/C42H28N2O8/c1-25-23-27(7-17-35(25)50-31-13-9-29(10-14-31)43-37(45)19-20-38(43)46)42(34-6-4-3-5-33(34)41(49)52-42)28-8-18-36(26(2)24-28)51-32-15-11-30(12-16-32)44-39(47)21-22-40(44)48/h3-24H,1-2H3 |
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| InChIKey | YTVDTDIPBBLXAI-UHFFFAOYSA-N |
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| XLogP | 7.21 |
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| TPSA | 119.52 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 | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 688.69 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione (CID 102417166) is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione is Cc1cc(C2(c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)c(C)c3)OC(=O)c3ccccc32)ccc1Oc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is YTVDTDIPBBLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O8/c1-25-23-27(7-17-35(25)50-31-13-9-29(10-14-31)43-37(45)19-20-38(43)46)42(34-6-4-3-5-33(34)41(49)52-42)28-8-18-36(26(2)24-28)51-32-15-11-30(12-16-32)44-39(47)21-22-40(44)48/h3-24H,1-2H3.
What are the key properties of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 688.69 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-methylphenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 102417166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).