About 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine (PubChem CID 67733074) has the molecular formula C30H23F4NO
and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine.
Molecular Properties
| Compound Name | 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine |
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| PubChem CID | 67733074 |
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| Molecular Formula | C30H23F4NO |
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| Molecular Weight | 489.51 g/mol |
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| Exact Mass | 489.17 |
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| IUPAC Name | 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine |
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| SMILES | C=CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC=C)c(F)c4F)cc3)c(F)c2F)cn1 |
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| InChI | InChI=1S/C30H23F4NO/c1-3-5-6-22-12-11-21(18-35-22)25-14-13-23(27(31)28(25)32)19-7-9-20(10-8-19)24-15-16-26(36-17-4-2)30(34)29(24)33/h3-4,7-16,18H,1-2,5-6,17H2 |
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| InChIKey | BZHAFCNBEFOIAW-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.51 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine (CID 67733074) is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine is C=CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC=C)c(F)c4F)cc3)c(F)c2F)cn1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine?
The InChIKey is BZHAFCNBEFOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4NO/c1-3-5-6-22-12-11-21(18-35-22)25-14-13-23(27(31)28(25)32)19-7-9-20(10-8-19)24-15-16-26(36-17-4-2)30(34)29(24)33/h3-4,7-16,18H,1-2,5-6,17H2.
What are the key properties of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine?
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine has a molecular weight of 489.51 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine is sourced from PubChem (CID 67733074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).