About [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid
[(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid (PubChem CID 11060118) has the molecular formula C27H29FNO5P
and a molecular weight of 497.50 g/mol. Its IUPAC name is [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid.
Molecular Properties
| Compound Name | [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid |
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| PubChem CID | 11060118 |
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| Molecular Formula | C27H29FNO5P |
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| Molecular Weight | 497.50 g/mol |
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| Exact Mass | 497.18 |
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| IUPAC Name | [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid |
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| SMILES | CCOC(=O)/C=C(/CP(=O)(O)C#Cc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)OCC |
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| InChI | InChI=1S/C27H29FNO5P/c1-5-33-22(17-26(30)34-6-2)18-35(31,32)16-15-25-27(19(3)4)23-9-7-8-10-24(23)29(25)21-13-11-20(28)12-14-21/h7-14,17,19H,5-6,18H2,1-4H3,(H,31,32)/b22-17- |
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| InChIKey | XUJVKOKORSYZKV-XLNRJJMWSA-N |
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| XLogP | 5.96 |
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| TPSA | 77.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.50 |
| LogP ≤ 5 | 5.96 |
| 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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid?
The IUPAC name of [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid (CID 11060118) is [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid.
What is the SMILES notation for [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid?
The canonical SMILES for [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid is CCOC(=O)/C=C(/CP(=O)(O)C#Cc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)OCC.
What is the InChIKey of [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid?
The InChIKey is XUJVKOKORSYZKV-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H29FNO5P/c1-5-33-22(17-26(30)34-6-2)18-35(31,32)16-15-25-27(19(3)4)23-9-7-8-10-24(23)29(25)21-13-11-20(28)12-14-21/h7-14,17,19H,5-6,18H2,1-4H3,(H,31,32)/b22-17-.
What are the key properties of [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid?
[(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid has a molecular weight of 497.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,4-diethoxy-4-oxobut-2-enyl]-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphinic acid is sourced from PubChem (CID 11060118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).