About 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile (PubChem CID 151189666) has the molecular formula C27H22Cl2N2O3
and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile.
Molecular Properties
| Compound Name | 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile |
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| PubChem CID | 151189666 |
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| Molecular Formula | C27H22Cl2N2O3 |
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| Molecular Weight | 493.39 g/mol |
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| Exact Mass | 492.10 |
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| IUPAC Name | 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile |
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| SMILES | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C#N)cc2)cc1 |
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| InChI | InChI=1S/C27H22Cl2N2O3/c1-17(2)27-22(26(31-34-27)25-23(28)4-3-5-24(25)29)16-33-21-12-8-19(9-13-21)15-32-20-10-6-18(14-30)7-11-20/h3-13,17H,15-16H2,1-2H3 |
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| InChIKey | NGAUKUZWMRSOHR-UHFFFAOYSA-N |
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| XLogP | 7.80 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.39 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile (CID 151189666) is 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile?
The InChIKey is NGAUKUZWMRSOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-17(2)27-22(26(31-34-27)25-23(28)4-3-5-24(25)29)16-33-21-12-8-19(9-13-21)15-32-20-10-6-18(14-30)7-11-20/h3-13,17H,15-16H2,1-2H3.
What are the key properties of 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile?
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile has a molecular weight of 493.39 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 151189666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).