About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083948) has the molecular formula C29H29F3N2O5
and a molecular weight of 542.55 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one.
Molecular Properties
| Compound Name | 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one |
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| PubChem CID | 46083948 |
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| Molecular Formula | C29H29F3N2O5 |
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| Molecular Weight | 542.55 g/mol |
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| Exact Mass | 542.20 |
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| IUPAC Name | 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one |
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| SMILES | Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)/C=C/c4ccc(OC(F)(F)F)cc4)CC3)cc2=O)c1 |
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| InChI | InChI=1S/C29H29F3N2O5/c1-20-13-21(2)15-23(14-20)18-38-27-19-37-25(16-26(27)35)17-33-9-11-34(12-10-33)28(36)8-5-22-3-6-24(7-4-22)39-29(30,31)32/h3-8,13-16,19H,9-12,17-18H2,1-2H3/b8-5+ |
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| InChIKey | RXGLQXRDCIAKEA-VMPITWQZSA-N |
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| XLogP | 5.09 |
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| TPSA | 72.22 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.55 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one (CID 46083948) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)/C=C/c4ccc(OC(F)(F)F)cc4)CC3)cc2=O)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is RXGLQXRDCIAKEA-VMPITWQZSA-N. The full InChI is InChI=1S/C29H29F3N2O5/c1-20-13-21(2)15-23(14-20)18-38-27-19-37-25(16-26(27)35)17-33-9-11-34(12-10-33)28(36)8-5-22-3-6-24(7-4-22)39-29(30,31)32/h3-8,13-16,19H,9-12,17-18H2,1-2H3/b8-5+.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 542.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).