About (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 94850927) has the molecular formula C27H23NO6
and a molecular weight of 457.48 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione.
Molecular Properties
| Compound Name | (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione |
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| PubChem CID | 94850927 |
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| Molecular Formula | C27H23NO6 |
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| Molecular Weight | 457.48 g/mol |
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| Exact Mass | 457.15 |
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| IUPAC Name | (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione |
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| SMILES | CCOc1cccc(/C=C2\C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c1OC |
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| InChI | InChI=1S/C27H23NO6/c1-3-32-23-10-6-7-18(25(23)31-2)14-21-19-8-4-5-9-20(19)26(29)28(27(21)30)15-17-11-12-22-24(13-17)34-16-33-22/h4-14H,3,15-16H2,1-2H3/b21-14- |
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| InChIKey | RPAUSYDGDKOXAL-STZFKDTASA-N |
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| XLogP | 4.55 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 457.48 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione (CID 94850927) is (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione is CCOc1cccc(/C=C2\C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)c1OC.
What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is RPAUSYDGDKOXAL-STZFKDTASA-N. The full InChI is InChI=1S/C27H23NO6/c1-3-32-23-10-6-7-18(25(23)31-2)14-21-19-8-4-5-9-20(19)26(29)28(27(21)30)15-17-11-12-22-24(13-17)34-16-33-22/h4-14H,3,15-16H2,1-2H3/b21-14-.
What are the key properties of (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 457.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 94850927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).