About 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67137929) has the molecular formula C27H33N3O4
and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| PubChem CID | 67137929 |
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| Molecular Formula | C27H33N3O4 |
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| Molecular Weight | 463.58 g/mol |
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| Exact Mass | 463.25 |
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| IUPAC Name | 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide |
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| SMILES | [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2 |
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| InChI | InChI=1S/C27H33N3O4/c1-6-33-23-12-19-14-30(26(28)20(19)10-18(23)13-24(32)29-5)15-22(31)17-9-16-7-8-34-25(16)21(11-17)27(2,3)4/h9-12,28H,6-8,13-15H2,1-5H3,(H,29,32)/b28-26- |
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| InChIKey | ARSCWKAGCLOSRB-SGEDCAFJSA-N |
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| XLogP | 3.63 |
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| TPSA | 91.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 463.58 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67137929) is 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2.
What is the InChIKey of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
The InChIKey is ARSCWKAGCLOSRB-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-6-33-23-12-19-14-30(26(28)20(19)10-18(23)13-24(32)29-5)15-22(31)17-9-16-7-8-34-25(16)21(11-17)27(2,3)4/h9-12,28H,6-8,13-15H2,1-5H3,(H,29,32)/b28-26-.
What are the key properties of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?
2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 463.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).