About butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate
butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate (PubChem CID 130240666) has the molecular formula C42H39N3O4
and a molecular weight of 649.79 g/mol. Its IUPAC name is butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate.
Molecular Properties
| Compound Name | butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate |
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| PubChem CID | 130240666 |
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| Molecular Formula | C42H39N3O4 |
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| Molecular Weight | 649.79 g/mol |
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| Exact Mass | 649.29 |
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| IUPAC Name | butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate |
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| SMILES | CCCCOC(=O)c1ccccc1/N=C1\O/C(=C/c2ccc3c(c2)c2ccccc2n3-c2ccccc2)CN1CCc1ccc(OC)cc1 |
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| InChI | InChI=1S/C42H39N3O4/c1-3-4-26-48-41(46)36-15-8-10-16-38(36)43-42-44(25-24-30-18-21-33(47-2)22-19-30)29-34(49-42)27-31-20-23-40-37(28-31)35-14-9-11-17-39(35)45(40)32-12-6-5-7-13-32/h5-23,27-28H,3-4,24-26,29H2,1-2H3/b34-27+,43-42- |
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| InChIKey | FUHKHMMIWGKSJR-UCZMEFBISA-N |
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| XLogP | 9.35 |
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| TPSA | 65.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.79 |
| LogP ≤ 5 | 9.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The IUPAC name of butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate (CID 130240666) is butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate is CCCCOC(=O)c1ccccc1/N=C1\O/C(=C/c2ccc3c(c2)c2ccccc2n3-c2ccccc2)CN1CCc1ccc(OC)cc1.
What is the InChIKey of butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
The InChIKey is FUHKHMMIWGKSJR-UCZMEFBISA-N. The full InChI is InChI=1S/C42H39N3O4/c1-3-4-26-48-41(46)36-15-8-10-16-38(36)43-42-44(25-24-30-18-21-33(47-2)22-19-30)29-34(49-42)27-31-20-23-40-37(28-31)35-14-9-11-17-39(35)45(40)32-12-6-5-7-13-32/h5-23,27-28H,3-4,24-26,29H2,1-2H3/b34-27+,43-42-.
What are the key properties of butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate?
butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate has a molecular weight of 649.79 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 130240666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).