About (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one
(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one (PubChem CID 135081870) has the molecular formula C30H34N3O3P
and a molecular weight of 515.59 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one.
Molecular Properties
| Compound Name | (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one |
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| PubChem CID | 135081870 |
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| Molecular Formula | C30H34N3O3P |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one |
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| SMILES | CN(C)c1ccc(/C=C2\CN(P(C)(=O)Oc3ccccc3)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C30H34N3O3P/c1-31(2)27-15-11-23(12-16-27)19-25-21-33(37(5,35)36-29-9-7-6-8-10-29)22-26(30(25)34)20-24-13-17-28(18-14-24)32(3)4/h6-20H,21-22H2,1-5H3/b25-19+,26-20+ |
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| InChIKey | ATZOJCSGDCMVGN-FQHZWJPGSA-N |
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| XLogP | 6.07 |
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| TPSA | 53.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one (CID 135081870) is (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one is CN(C)c1ccc(/C=C2\CN(P(C)(=O)Oc3ccccc3)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one?
The InChIKey is ATZOJCSGDCMVGN-FQHZWJPGSA-N. The full InChI is InChI=1S/C30H34N3O3P/c1-31(2)27-15-11-23(12-16-27)19-25-21-33(37(5,35)36-29-9-7-6-8-10-29)22-26(30(25)34)20-24-13-17-28(18-14-24)32(3)4/h6-20H,21-22H2,1-5H3/b25-19+,26-20+.
What are the key properties of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one?
(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one has a molecular weight of 515.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one is sourced from PubChem (CID 135081870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).