About (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
(E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6882561) has the molecular formula C26H24BrN3O4
and a molecular weight of 522.40 g/mol. Its IUPAC name is (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide |
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| PubChem CID | 6882561 |
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| Molecular Formula | C26H24BrN3O4 |
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| Molecular Weight | 522.40 g/mol |
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| Exact Mass | 521.10 |
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| IUPAC Name | (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide |
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| SMILES | COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C26H24BrN3O4/c1-33-23-11-7-19(8-12-23)9-14-25(31)28-17-26(32)30-29-16-21-15-22(27)10-13-24(21)34-18-20-5-3-2-4-6-20/h2-16H,17-18H2,1H3,(H,28,31)(H,30,32)/b14-9+,29-16+ |
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| InChIKey | LJBYFSZDCULQPQ-GHVKEIBUSA-N |
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| XLogP | 4.32 |
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| TPSA | 89.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 522.40 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6882561) is (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is LJBYFSZDCULQPQ-GHVKEIBUSA-N. The full InChI is InChI=1S/C26H24BrN3O4/c1-33-23-11-7-19(8-12-23)9-14-25(31)28-17-26(32)30-29-16-21-15-22(27)10-13-24(21)34-18-20-5-3-2-4-6-20/h2-16H,17-18H2,1H3,(H,28,31)(H,30,32)/b14-9+,29-16+.
What are the key properties of (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 522.40 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6882561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).