About 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile
2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile (PubChem CID 175576361) has the molecular formula C30H28N4O4
and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile.
Molecular Properties
| Compound Name | 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile |
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| PubChem CID | 175576361 |
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| Molecular Formula | C30H28N4O4 |
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| Molecular Weight | 508.58 g/mol |
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| Exact Mass | 508.21 |
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| IUPAC Name | 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile |
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| SMILES | CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(OCC#N)cc3)cc2)on1 |
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| InChI | InChI=1S/C30H28N4O4/c1-22(37-29-4-2-3-18-36-29)30-32-16-17-34(30)21-26-20-28(38-33-26)25-11-7-23(8-12-25)5-6-24-9-13-27(14-10-24)35-19-15-31/h7-14,16-17,20,22,29H,2-4,18-19,21H2,1H3 |
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| InChIKey | WFKAQOOSHPPVFA-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 95.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.58 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile (CID 175576361) is 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(OCC#N)cc3)cc2)on1.
What is the InChIKey of 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile?
The InChIKey is WFKAQOOSHPPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-22(37-29-4-2-3-18-36-29)30-32-16-17-34(30)21-26-20-28(38-33-26)25-11-7-23(8-12-25)5-6-24-9-13-27(14-10-24)35-19-15-31/h7-14,16-17,20,22,29H,2-4,18-19,21H2,1H3.
What are the key properties of 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile?
2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile has a molecular weight of 508.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetonitrile is sourced from PubChem (CID 175576361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).