About benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate
benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate (PubChem CID 134925054) has the molecular formula C25H20F3NO5
and a molecular weight of 471.43 g/mol. Its IUPAC name is benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate.
Molecular Properties
| Compound Name | benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate |
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| PubChem CID | 134925054 |
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| Molecular Formula | C25H20F3NO5 |
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| Molecular Weight | 471.43 g/mol |
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| Exact Mass | 471.13 |
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| IUPAC Name | benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate |
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| SMILES | COC(=O)C(=C(/O)c1ccccc1)/[N+](=C/c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F |
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| InChI | InChI=1S/C23H19NO3.C2HF3O2/c1-27-23(26)21(22(25)19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18;3-2(4,5)1(6)7/h2-17H,1H3;(H,6,7)/b24-17+; |
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| InChIKey | NVZALVTYJKMBLN-HRKWZSCTSA-N |
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| XLogP | 3.85 |
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| TPSA | 89.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 471.43 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate?
The IUPAC name of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate (CID 134925054) is benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate is COC(=O)C(=C(/O)c1ccccc1)/[N+](=C/c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate?
The InChIKey is NVZALVTYJKMBLN-HRKWZSCTSA-N. The full InChI is InChI=1S/C23H19NO3.C2HF3O2/c1-27-23(26)21(22(25)19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18;3-2(4,5)1(6)7/h2-17H,1H3;(H,6,7)/b24-17+;.
What are the key properties of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate?
benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate has a molecular weight of 471.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 134925054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).