About (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 46258961) has the molecular formula C36H34N2O3
and a molecular weight of 542.68 g/mol. Its IUPAC name is (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.
Molecular Properties
| Compound Name | (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one |
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| PubChem CID | 46258961 |
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| Molecular Formula | C36H34N2O3 |
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| Molecular Weight | 542.68 g/mol |
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| Exact Mass | 542.26 |
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| IUPAC Name | (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one |
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| SMILES | Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)Oc3ccccc32)c1 |
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| InChI | InChI=1S/C36H34N2O3/c1-26-8-7-11-30(22-26)25-38-32-12-5-6-13-33(32)41-34(36(38)40)24-28-14-16-31(17-15-28)35(39)37-20-18-29(19-21-37)23-27-9-3-2-4-10-27/h2-17,22,24,29H,18-21,23,25H2,1H3/b34-24+ |
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| InChIKey | WSPOEKYGSXXJBX-JGRMKTMXSA-N |
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| XLogP | 7.06 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.68 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 46258961) is (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)Oc3ccccc32)c1.
What is the InChIKey of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WSPOEKYGSXXJBX-JGRMKTMXSA-N. The full InChI is InChI=1S/C36H34N2O3/c1-26-8-7-11-30(22-26)25-38-32-12-5-6-13-33(32)41-34(36(38)40)24-28-14-16-31(17-15-28)35(39)37-20-18-29(19-21-37)23-27-9-3-2-4-10-27/h2-17,22,24,29H,18-21,23,25H2,1H3/b34-24+.
What are the key properties of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 542.68 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46258961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).