About 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507869) has the molecular formula C31H31F3N2O4
and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
Molecular Properties
| Compound Name | 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole |
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| PubChem CID | 20507869 |
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| Molecular Formula | C31H31F3N2O4 |
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| Molecular Weight | 552.59 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole |
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| SMILES | COc1ccc(CCC2(Cn3ccnc3)OCC(COCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)O2)cc1 |
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| InChI | InChI=1S/C31H31F3N2O4/c1-37-28-12-4-23(5-13-28)14-15-30(21-36-17-16-35-22-36)39-20-29(40-30)19-38-18-24-2-6-25(7-3-24)26-8-10-27(11-9-26)31(32,33)34/h2-13,16-17,22,29H,14-15,18-21H2,1H3 |
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| InChIKey | NAVYZUOOXLWGMA-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 54.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.59 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507869) is 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc(CCC2(Cn3ccnc3)OCC(COCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is NAVYZUOOXLWGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-37-28-12-4-23(5-13-28)14-15-30(21-36-17-16-35-22-36)39-20-29(40-30)19-38-18-24-2-6-25(7-3-24)26-8-10-27(11-9-26)31(32,33)34/h2-13,16-17,22,29H,14-15,18-21H2,1H3.
What are the key properties of 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 552.59 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-methoxyphenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).