About 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507783) has the molecular formula C30H29F3N2O3
and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
Molecular Properties
| Compound Name | 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole |
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| PubChem CID | 20507783 |
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| Molecular Formula | C30H29F3N2O3 |
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| Molecular Weight | 522.57 g/mol |
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| Exact Mass | 522.21 |
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| IUPAC Name | 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole |
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| SMILES | Cc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)O2)cc1 |
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| InChI | InChI=1S/C30H29F3N2O3/c1-22-2-4-23(5-3-22)14-15-29(20-35-17-16-34-21-35)37-19-28(38-29)18-36-27-12-8-25(9-13-27)24-6-10-26(11-7-24)30(31,32)33/h2-13,16-17,21,28H,14-15,18-20H2,1H3 |
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| InChIKey | FFUXPQQEBOHBFJ-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 45.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 522.57 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507783) is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is FFUXPQQEBOHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-22-2-4-23(5-3-22)14-15-29(20-35-17-16-34-21-35)37-19-28(38-29)18-36-27-12-8-25(9-13-27)24-6-10-26(11-7-24)30(31,32)33/h2-13,16-17,21,28H,14-15,18-20H2,1H3.
What are the key properties of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 522.57 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).