About methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate
methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate (PubChem CID 91177205) has the molecular formula C35H33NO5
and a molecular weight of 547.65 g/mol. Its IUPAC name is methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate |
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| PubChem CID | 91177205 |
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| Molecular Formula | C35H33NO5 |
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| Molecular Weight | 547.65 g/mol |
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| Exact Mass | 547.24 |
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| IUPAC Name | methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate |
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| SMILES | COC(=O)C=Cc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 |
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| InChI | InChI=1S/C35H33NO5/c1-41-31(37)11-8-21-6-9-25(10-7-21)26-15-27(20-36-33(39)28-4-2-3-5-29(28)34(36)40)32(38)30(16-26)35-17-22-12-23(18-35)14-24(13-22)19-35/h2-11,15-16,22-24,38H,12-14,17-20H2,1H3 |
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| InChIKey | KIMHUQLBOGSNPS-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 83.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.65 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate (CID 91177205) is methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
The InChIKey is KIMHUQLBOGSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO5/c1-41-31(37)11-8-21-6-9-25(10-7-21)26-15-27(20-36-33(39)28-4-2-3-5-29(28)34(36)40)32(38)30(16-26)35-17-22-12-23(18-35)14-24(13-22)19-35/h2-11,15-16,22-24,38H,12-14,17-20H2,1H3.
What are the key properties of methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate?
methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate has a molecular weight of 547.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 91177205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).