About (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
(2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 6411696) has the molecular formula C23H28Br3N3O4
and a molecular weight of 650.21 g/mol. Its IUPAC name is (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide.
Molecular Properties
| Compound Name | (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide |
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| PubChem CID | 6411696 |
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| Molecular Formula | C23H28Br3N3O4 |
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| Molecular Weight | 650.21 g/mol |
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| Exact Mass | 646.96 |
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| IUPAC Name | (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide |
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| SMILES | COc1ccc(C/C(=N/O)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br |
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| InChI | InChI=1S/C23H28Br3N3O4/c1-29(2)9-4-10-33-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(32-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20- |
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| InChIKey | RCOAHKXJTMBQLI-RRAHZORUSA-N |
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| XLogP | 5.04 |
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| TPSA | 83.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.21 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide (CID 6411696) is (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide is COc1ccc(C/C(=N/O)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br.
What is the InChIKey of (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is RCOAHKXJTMBQLI-RRAHZORUSA-N. The full InChI is InChI=1S/C23H28Br3N3O4/c1-29(2)9-4-10-33-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(32-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20-.
What are the key properties of (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
(2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 650.21 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(3-bromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 6411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).