About 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one
1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one (PubChem CID 174304981) has the molecular formula C26H23BF2N2O2S
and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one.
Molecular Properties
| Compound Name | 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one |
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| PubChem CID | 174304981 |
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| Molecular Formula | C26H23BF2N2O2S |
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| Molecular Weight | 476.36 g/mol |
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| Exact Mass | 476.15 |
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| IUPAC Name | 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one |
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| SMILES | CC(C)C(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1 |
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| InChI | InChI=1S/C26H23BF2N2O2S/c1-18(2)25(32)17-33-23-12-6-19(7-13-23)5-8-20-9-10-21(30-20)16-22-11-14-24(31(22)27(28)29)26-4-3-15-34-26/h3-16,18H,17H2,1-2H3/b8-5+,21-16- |
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| InChIKey | ZLNARWXNTSUBCK-OQOXCPBDSA-N |
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| XLogP | 6.66 |
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| TPSA | 43.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.36 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one (CID 174304981) is 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one is CC(C)C(=O)COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.
What is the InChIKey of 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one?
The InChIKey is ZLNARWXNTSUBCK-OQOXCPBDSA-N. The full InChI is InChI=1S/C26H23BF2N2O2S/c1-18(2)25(32)17-33-23-12-6-19(7-13-23)5-8-20-9-10-21(30-20)16-22-11-14-24(31(22)27(28)29)26-4-3-15-34-26/h3-16,18H,17H2,1-2H3/b8-5+,21-16-.
What are the key properties of 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one?
1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 476.36 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 174304981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).