About [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid
[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid (PubChem CID 10189068) has the molecular formula C33H28F3O6P
and a molecular weight of 608.55 g/mol. Its IUPAC name is [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid.
Molecular Properties
| Compound Name | [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid |
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| PubChem CID | 10189068 |
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| Molecular Formula | C33H28F3O6P |
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| Molecular Weight | 608.55 g/mol |
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| Exact Mass | 608.16 |
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| IUPAC Name | [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid |
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| SMILES | COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C33H28F3O6P/c1-42-31(38)26-11-17-27(18-12-26)32(21-5-8-23-6-3-2-4-7-23,30(37)25-13-19-29(34)20-14-25)22-24-9-15-28(16-10-24)33(35,36)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b8-5+ |
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| InChIKey | BYCTVTMLTKGTMS-VMPITWQZSA-N |
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| XLogP | 7.31 |
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| TPSA | 100.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.55 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid (CID 10189068) is [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid is COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
The InChIKey is BYCTVTMLTKGTMS-VMPITWQZSA-N. The full InChI is InChI=1S/C33H28F3O6P/c1-42-31(38)26-11-17-27(18-12-26)32(21-5-8-23-6-3-2-4-7-23,30(37)25-13-19-29(34)20-14-25)22-24-9-15-28(16-10-24)33(35,36)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b8-5+.
What are the key properties of [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid has a molecular weight of 608.55 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[(E)-2-(4-fluorobenzoyl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 10189068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).