About 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643502) has the molecular formula C23H21N3O7
and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
Molecular Properties
| Compound Name | 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| PubChem CID | 90643502 |
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| Molecular Formula | C23H21N3O7 |
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| Molecular Weight | 451.44 g/mol |
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| Exact Mass | 451.14 |
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| IUPAC Name | 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| SMILES | COc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1 |
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| InChI | InChI=1S/C23H21N3O7/c1-30-17-8-5-16(6-9-17)7-10-20-24-15-21(26(28)29)25(20)11-12-33-23(27)18-3-2-4-19-22(18)32-14-13-31-19/h2-10,15H,11-14H2,1H3/b10-7- |
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| InChIKey | JDBKQNVIJNLFSF-YFHOEESVSA-N |
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| XLogP | 3.60 |
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| TPSA | 114.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 451.44 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643502) is 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is COc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1.
What is the InChIKey of 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is JDBKQNVIJNLFSF-YFHOEESVSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-30-17-8-5-16(6-9-17)7-10-20-24-15-21(26(28)29)25(20)11-12-33-23(27)18-3-2-4-19-22(18)32-14-13-31-19/h2-10,15H,11-14H2,1H3/b10-7-.
What are the key properties of 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).