About [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
[4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6882379) has the molecular formula C24H20BrN3O6
and a molecular weight of 526.34 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.
Molecular Properties
| Compound Name | [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate |
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| PubChem CID | 6882379 |
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| Molecular Formula | C24H20BrN3O6 |
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| Molecular Weight | 526.34 g/mol |
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| Exact Mass | 525.05 |
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| IUPAC Name | [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate |
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| SMILES | COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C\c1ccco1 |
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| InChI | InChI=1S/C24H20BrN3O6/c1-32-21-7-3-2-6-19(21)24(31)26-15-22(29)28-27-14-16-13-17(25)8-10-20(16)34-23(30)11-9-18-5-4-12-33-18/h2-14H,15H2,1H3,(H,26,31)(H,28,29)/b11-9-,27-14+ |
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| InChIKey | FCLQUXOJSYKQGL-ZSSQPDRUSA-N |
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| XLogP | 3.55 |
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| TPSA | 119.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.34 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (CID 6882379) is [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C\c1ccco1.
What is the InChIKey of [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is FCLQUXOJSYKQGL-ZSSQPDRUSA-N. The full InChI is InChI=1S/C24H20BrN3O6/c1-32-21-7-3-2-6-19(21)24(31)26-15-22(29)28-27-14-16-13-17(25)8-10-20(16)34-23(30)11-9-18-5-4-12-33-18/h2-14H,15H2,1H3,(H,26,31)(H,28,29)/b11-9-,27-14+.
What are the key properties of [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
[4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 526.34 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6882379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).