About 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol
1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol (PubChem CID 18338382) has the molecular formula C29H36N4O4
and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol.
Molecular Properties
| Compound Name | 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol |
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| PubChem CID | 18338382 |
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| Molecular Formula | C29H36N4O4 |
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| Molecular Weight | 504.63 g/mol |
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| Exact Mass | 504.27 |
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| IUPAC Name | 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol |
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| SMILES | Cc1nccn1CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3ccnc3C)cc2)cc1 |
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| InChI | InChI=1S/C29H36N4O4/c1-21-30-13-15-32(21)17-25(34)19-36-27-9-5-23(6-10-27)29(3,4)24-7-11-28(12-8-24)37-20-26(35)18-33-16-14-31-22(33)2/h5-16,25-26,34-35H,17-20H2,1-4H3 |
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| InChIKey | AFWVNVUWMUCDMZ-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 94.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.63 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol (CID 18338382) is 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol is Cc1nccn1CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3ccnc3C)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol?
The InChIKey is AFWVNVUWMUCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21-30-13-15-32(21)17-25(34)19-36-27-9-5-23(6-10-27)29(3,4)24-7-11-28(12-8-24)37-20-26(35)18-33-16-14-31-22(33)2/h5-16,25-26,34-35H,17-20H2,1-4H3.
What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol?
1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol has a molecular weight of 504.63 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-hydroxy-3-(2-methylimidazol-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 18338382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).