About 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide (PubChem CID 87284409) has the molecular formula C27H36N4O4
and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide.
Molecular Properties
| Compound Name | 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide |
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| PubChem CID | 87284409 |
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| Molecular Formula | C27H36N4O4 |
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| Molecular Weight | 480.61 g/mol |
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| Exact Mass | 480.27 |
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| IUPAC Name | 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide |
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| SMILES | [H]/N=C1/c2cc(COCC(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C27H36N4O4/c1-26(2,3)20-10-18(11-21(24(20)34)27(4,5)6)22(32)13-31-12-17-8-7-16(9-19(17)25(31)28)14-35-15-23(33)30-29/h7-11,28,34H,12-15,29H2,1-6H3,(H,30,33)/b28-25- |
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| InChIKey | GJCXGBBIDOEPPA-FVDSYPCUSA-N |
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| XLogP | 3.52 |
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| TPSA | 128.74 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 480.61 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The IUPAC name of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide (CID 87284409) is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide.
What is the SMILES notation for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The canonical SMILES for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide is [H]/N=C1/c2cc(COCC(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The InChIKey is GJCXGBBIDOEPPA-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-26(2,3)20-10-18(11-21(24(20)34)27(4,5)6)22(32)13-31-12-17-8-7-16(9-19(17)25(31)28)14-35-15-23(33)30-29/h7-11,28,34H,12-15,29H2,1-6H3,(H,30,33)/b28-25-.
What are the key properties of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide has a molecular weight of 480.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide is sourced from PubChem (CID 87284409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).