About 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643499) has the molecular formula C23H21N3O6
and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
Molecular Properties
| Compound Name | 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| PubChem CID | 90643499 |
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| Molecular Formula | C23H21N3O6 |
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| Molecular Weight | 435.44 g/mol |
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| Exact Mass | 435.14 |
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| IUPAC Name | 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate |
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| SMILES | Cc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1 |
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| InChI | InChI=1S/C23H21N3O6/c1-16-5-7-17(8-6-16)9-10-20-24-15-21(26(28)29)25(20)11-12-32-23(27)18-3-2-4-19-22(18)31-14-13-30-19/h2-10,15H,11-14H2,1H3/b10-9- |
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| InChIKey | OHGXWDSTWBHOAK-KTKRTIGZSA-N |
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| XLogP | 3.90 |
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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 | 435.44 |
| LogP ≤ 5 | 3.90 |
| 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-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643499) is 2-[2-[(Z)-2-(4-methylphenyl)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-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is Cc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1.
What is the InChIKey of 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is OHGXWDSTWBHOAK-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-16-5-7-17(8-6-16)9-10-20-24-15-21(26(28)29)25(20)11-12-32-23(27)18-3-2-4-19-22(18)31-14-13-30-19/h2-10,15H,11-14H2,1H3/b10-9-.
What are the key properties of 2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 3.90, 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-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).