About (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide
(E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide (PubChem CID 160679549) has the molecular formula C31H32FN3O2
and a molecular weight of 497.61 g/mol. Its IUPAC name is (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide.
Molecular Properties
| Compound Name | (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide |
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| PubChem CID | 160679549 |
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| Molecular Formula | C31H32FN3O2 |
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| Molecular Weight | 497.61 g/mol |
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| Exact Mass | 497.25 |
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| IUPAC Name | (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide |
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| SMILES | CC/C(=C(/c1ccccc1)c1ccc2c(c1)C(F)=NC2)c1ccc(OCCCC/C=C/C(=O)NC)nc1 |
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| InChI | InChI=1S/C31H32FN3O2/c1-3-26(24-16-17-29(34-20-24)37-18-10-5-4-9-13-28(36)33-2)30(22-11-7-6-8-12-22)23-14-15-25-21-35-31(32)27(25)19-23/h6-9,11-17,19-20H,3-5,10,18,21H2,1-2H3,(H,33,36)/b13-9+,30-26+ |
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| InChIKey | RNYNPONOMQNJOU-OMBINGAJSA-N |
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| XLogP | 6.53 |
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| TPSA | 63.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.61 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide?
The IUPAC name of (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide (CID 160679549) is (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide.
What is the SMILES notation for (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide?
The canonical SMILES for (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide is CC/C(=C(/c1ccccc1)c1ccc2c(c1)C(F)=NC2)c1ccc(OCCCC/C=C/C(=O)NC)nc1.
What is the InChIKey of (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide?
The InChIKey is RNYNPONOMQNJOU-OMBINGAJSA-N. The full InChI is InChI=1S/C31H32FN3O2/c1-3-26(24-16-17-29(34-20-24)37-18-10-5-4-9-13-28(36)33-2)30(22-11-7-6-8-12-22)23-14-15-25-21-35-31(32)27(25)19-23/h6-9,11-17,19-20H,3-5,10,18,21H2,1-2H3,(H,33,36)/b13-9+,30-26+.
What are the key properties of (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide?
(E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide has a molecular weight of 497.61 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[[5-[(E)-1-(3-fluoro-1H-isoindol-5-yl)-1-phenylbut-1-en-2-yl]-2-pyridinyl]oxy]-N-methylhept-2-enamide is sourced from PubChem (CID 160679549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).