About [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)
[2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) (PubChem CID 166444196) has the molecular formula C16H16F3NO6PdS
and a molecular weight of 513.79 g/mol. Its IUPAC name is [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+).
Molecular Properties
| Compound Name | [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) |
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| PubChem CID | 166444196 |
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| Molecular Formula | C16H16F3NO6PdS |
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| Molecular Weight | 513.79 g/mol |
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| Exact Mass | 512.97 |
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| IUPAC Name | [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) |
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| SMILES | COC(=O)/C=C(\C[CH-]C(=O)OC)Cc1ccccc1[N-]S(=O)(=O)C(F)(F)F.[Pd+2] |
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| InChI | InChI=1S/C16H16F3NO6S.Pd/c1-25-14(21)8-7-11(10-15(22)26-2)9-12-5-3-4-6-13(12)20-27(23,24)16(17,18)19;/h3-6,8,10H,7,9H2,1-2H3;/q-2;+2/b11-10+; |
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| InChIKey | BYENMMMIIOTQPM-ASTDGNLGSA-N |
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| XLogP | 2.95 |
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| TPSA | 100.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.79 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)?
The IUPAC name of [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) (CID 166444196) is [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+).
What is the SMILES notation for [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)?
The canonical SMILES for [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) is COC(=O)/C=C(\C[CH-]C(=O)OC)Cc1ccccc1[N-]S(=O)(=O)C(F)(F)F.[Pd+2].
What is the InChIKey of [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)?
The InChIKey is BYENMMMIIOTQPM-ASTDGNLGSA-N. The full InChI is InChI=1S/C16H16F3NO6S.Pd/c1-25-14(21)8-7-11(10-15(22)26-2)9-12-5-3-4-6-13(12)20-27(23,24)16(17,18)19;/h3-6,8,10H,7,9H2,1-2H3;/q-2;+2/b11-10+;.
What are the key properties of [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)?
[2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) has a molecular weight of 513.79 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+) is sourced from PubChem (CID 166444196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).