About 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643494) has the molecular formula C22H18FN3O6
and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
Molecular Properties
| Compound Name | 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| PubChem CID | 90643494 |
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| Molecular Formula | C22H18FN3O6 |
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| Molecular Weight | 439.40 g/mol |
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| Exact Mass | 439.12 |
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| IUPAC Name | 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| SMILES | O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1F)c1cccc2c1OCCO2 |
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| InChI | InChI=1S/C22H18FN3O6/c23-17-6-2-1-4-15(17)8-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)16-5-3-7-18-21(16)31-13-12-30-18/h1-9,14H,10-13H2/b9-8- |
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| InChIKey | RUNBGSDFAASQCI-HJWRWDBZSA-N |
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| XLogP | 3.73 |
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| TPSA | 105.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.40 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643494) is 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1F)c1cccc2c1OCCO2.
What is the InChIKey of 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is RUNBGSDFAASQCI-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H18FN3O6/c23-17-6-2-1-4-15(17)8-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)16-5-3-7-18-21(16)31-13-12-30-18/h1-9,14H,10-13H2/b9-8-.
What are the key properties of 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 439.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).