About (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one
(5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one (PubChem CID 155577634) has the molecular formula C30H28N4O
and a molecular weight of 460.58 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one |
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| PubChem CID | 155577634 |
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| Molecular Formula | C30H28N4O |
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| Molecular Weight | 460.58 g/mol |
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| Exact Mass | 460.23 |
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| IUPAC Name | (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one |
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| SMILES | CNCCN1C(=O)/C(=C/c2ccc(C#Cc3ccc(N4CCC4)cc3)cc2)N=C1c1ccccc1 |
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| InChI | InChI=1S/C30H28N4O/c1-31-18-21-34-29(26-6-3-2-4-7-26)32-28(30(34)35)22-25-12-10-23(11-13-25)8-9-24-14-16-27(17-15-24)33-19-5-20-33/h2-4,6-7,10-17,22,31H,5,18-21H2,1H3/b28-22- |
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| InChIKey | MCUVMZYJAHBLFH-SLMZUGIISA-N |
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| XLogP | 4.15 |
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| TPSA | 47.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.58 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one (CID 155577634) is (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one is CNCCN1C(=O)/C(=C/c2ccc(C#Cc3ccc(N4CCC4)cc3)cc2)N=C1c1ccccc1.
What is the InChIKey of (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one?
The InChIKey is MCUVMZYJAHBLFH-SLMZUGIISA-N. The full InChI is InChI=1S/C30H28N4O/c1-31-18-21-34-29(26-6-3-2-4-7-26)32-28(30(34)35)22-25-12-10-23(11-13-25)8-9-24-14-16-27(17-15-24)33-19-5-20-33/h2-4,6-7,10-17,22,31H,5,18-21H2,1H3/b28-22-.
What are the key properties of (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one?
(5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one has a molecular weight of 460.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[4-(azetidin-1-yl)phenyl]ethynyl]phenyl]methylidene]-3-[2-(methylamino)ethyl]-2-phenylimidazol-4-one is sourced from PubChem (CID 155577634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).