About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide (PubChem CID 87284386) has the molecular formula C27H37BrN2O5
and a molecular weight of 549.51 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide.
Molecular Properties
| Compound Name | 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide |
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| PubChem CID | 87284386 |
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| Molecular Formula | C27H37BrN2O5 |
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| Molecular Weight | 549.51 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide |
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| SMILES | Br.[H]/N=C1/c2c(cc(OC)cc2OCOC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C27H36N2O5.BrH/c1-26(2,3)19-10-16(11-20(24(19)31)27(4,5)6)21(30)14-29-13-17-9-18(33-8)12-22(34-15-32-7)23(17)25(29)28;/h9-12,28,31H,13-15H2,1-8H3;1H/b28-25-; |
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| InChIKey | RLRYJOWBAUSMFY-WLNXZIBISA-N |
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| XLogP | 5.58 |
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| TPSA | 92.08 Ų |
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| H-Bond Donors | 2 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.51 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide (CID 87284386) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)cc2OCOC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide?
The InChIKey is RLRYJOWBAUSMFY-WLNXZIBISA-N. The full InChI is InChI=1S/C27H36N2O5.BrH/c1-26(2,3)19-10-16(11-20(24(19)31)27(4,5)6)21(30)14-29-13-17-9-18(33-8)12-22(34-15-32-7)23(17)25(29)28;/h9-12,28,31H,13-15H2,1-8H3;1H/b28-25-;.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide has a molecular weight of 549.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide is sourced from PubChem (CID 87284386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).