About 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 21475614) has the molecular formula C35H24F2N2O6
and a molecular weight of 606.58 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione.
Molecular Properties
| Compound Name | 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione |
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| PubChem CID | 21475614 |
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| Molecular Formula | C35H24F2N2O6 |
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| Molecular Weight | 606.58 g/mol |
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| Exact Mass | 606.16 |
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| IUPAC Name | 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione |
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| SMILES | CC(C)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c(F)c1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c(F)c1 |
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| InChI | InChI=1S/C35H24F2N2O6/c1-35(2,21-3-13-29(27(36)19-21)44-25-9-5-23(6-10-25)38-31(40)15-16-32(38)41)22-4-14-30(28(37)20-22)45-26-11-7-24(8-12-26)39-33(42)17-18-34(39)43/h3-20H,1-2H3 |
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| InChIKey | NOZQJTCOUIYMSI-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 93.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.58 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione (CID 21475614) is 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione is CC(C)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c(F)c1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is NOZQJTCOUIYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N2O6/c1-35(2,21-3-13-29(27(36)19-21)44-25-9-5-23(6-10-25)38-31(40)15-16-32(38)41)22-4-14-30(28(37)20-22)45-26-11-7-24(8-12-26)39-33(42)17-18-34(39)43/h3-20H,1-2H3.
What are the key properties of 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 606.58 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-fluorophenyl]propan-2-yl]-2-fluorophenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 21475614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).