About 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 46300085) has the molecular formula C29H26Cl2N4O2
and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile |
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| PubChem CID | 46300085 |
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| Molecular Formula | C29H26Cl2N4O2 |
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| Molecular Weight | 533.46 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile |
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| SMILES | N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCC1 |
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| InChI | InChI=1S/C29H26Cl2N4O2/c30-23-11-7-20(8-12-23)27(35-15-3-4-16-35)18-33-29-26(17-32)34-28(37-29)21-9-13-24(14-10-21)36-19-22-5-1-2-6-25(22)31/h1-2,5-14,27,33H,3-4,15-16,18-19H2 |
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| InChIKey | OMALFAHZZSXWKW-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 74.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.46 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 46300085) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCC(c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is OMALFAHZZSXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2/c30-23-11-7-20(8-12-23)27(35-15-3-4-16-35)18-33-29-26(17-32)34-28(37-29)21-9-13-24(14-10-21)36-19-22-5-1-2-6-25(22)31/h1-2,5-14,27,33H,3-4,15-16,18-19H2.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 533.46 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46300085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).