About 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione
2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 135703408) has the molecular formula C32H21N3O4
and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione |
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| PubChem CID | 135703408 |
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| Molecular Formula | C32H21N3O4 |
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| Molecular Weight | 511.54 g/mol |
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| Exact Mass | 511.15 |
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| IUPAC Name | 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione |
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| SMILES | O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(O)cc3)cc3nc4ccccc4n3c12 |
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| InChI | InChI=1S/C32H21N3O4/c36-21-13-10-19(11-14-21)9-12-20-17-29-33-26-7-3-4-8-27(26)35(29)30-22(20)15-16-28(37)25(30)18-34-31(38)23-5-1-2-6-24(23)32(34)39/h1-17,36-37H,18H2/b12-9+ |
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| InChIKey | HPQBLOVWHIIMFO-FMIVXFBMSA-N |
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| XLogP | 6.02 |
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| TPSA | 95.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.54 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione (CID 135703408) is 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2c(/C=C/c3ccc(O)cc3)cc3nc4ccccc4n3c12.
What is the InChIKey of 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is HPQBLOVWHIIMFO-FMIVXFBMSA-N. The full InChI is InChI=1S/C32H21N3O4/c36-21-13-10-19(11-14-21)9-12-20-17-29-33-26-7-3-4-8-27(26)35(29)30-22(20)15-16-28(37)25(30)18-34-31(38)23-5-1-2-6-24(23)32(34)39/h1-17,36-37H,18H2/b12-9+.
What are the key properties of 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione?
2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 511.54 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzimidazolo[1,2-a]quinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 135703408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).