About 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde
2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (PubChem CID 88914523) has the molecular formula C38H29N3O4
and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.
Molecular Properties
| Compound Name | 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde |
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| PubChem CID | 88914523 |
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| Molecular Formula | C38H29N3O4 |
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| Molecular Weight | 591.67 g/mol |
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| Exact Mass | 591.22 |
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| IUPAC Name | 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde |
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| SMILES | COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4-c3ccccc3)O/C2=N\c2ccccc2C=O)cc1 |
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| InChI | InChI=1S/C38H29N3O4/c1-44-30-18-15-26(16-19-30)21-22-40-37(43)36(45-38(40)39-33-13-7-5-9-28(33)25-42)24-27-17-20-35-32(23-27)31-12-6-8-14-34(31)41(35)29-10-3-2-4-11-29/h2-20,23-25H,21-22H2,1H3/b36-24+,39-38- |
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| InChIKey | WBWNILMSMGDBGY-HQVSYPGXSA-N |
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| XLogP | 7.73 |
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| TPSA | 73.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.67 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?
The IUPAC name of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (CID 88914523) is 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.
What is the SMILES notation for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?
The canonical SMILES for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4-c3ccccc3)O/C2=N\c2ccccc2C=O)cc1.
What is the InChIKey of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?
The InChIKey is WBWNILMSMGDBGY-HQVSYPGXSA-N. The full InChI is InChI=1S/C38H29N3O4/c1-44-30-18-15-26(16-19-30)21-22-40-37(43)36(45-38(40)39-33-13-7-5-9-28(33)25-42)24-27-17-20-35-32(23-27)31-12-6-8-14-34(31)41(35)29-10-3-2-4-11-29/h2-20,23-25H,21-22H2,1H3/b36-24+,39-38-.
What are the key properties of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?
2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde has a molecular weight of 591.67 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is sourced from PubChem (CID 88914523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).