About methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate
methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate (PubChem CID 146535919) has the molecular formula C24H23Cl2N3O5
and a molecular weight of 504.37 g/mol. Its IUPAC name is methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate |
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| PubChem CID | 146535919 |
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| Molecular Formula | C24H23Cl2N3O5 |
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| Molecular Weight | 504.37 g/mol |
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| Exact Mass | 503.10 |
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| IUPAC Name | methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate |
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| SMILES | COC(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1 |
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| InChI | InChI=1S/C24H23Cl2N3O5/c1-24(2,17-10-15(12-27)21(20(26)11-17)32-9-8-25)16-4-6-19(7-5-16)33-13-18-14-34-22(28-18)29-23(30)31-3/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,28,29,30) |
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| InChIKey | VDWIPKNRKAKYGH-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 106.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.37 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate (CID 146535919) is methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate is COC(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1.
What is the InChIKey of methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate?
The InChIKey is VDWIPKNRKAKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5/c1-24(2,17-10-15(12-27)21(20(26)11-17)32-9-8-25)16-4-6-19(7-5-16)33-13-18-14-34-22(28-18)29-23(30)31-3/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,28,29,30).
What are the key properties of methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate?
methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate has a molecular weight of 504.37 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]carbamate is sourced from PubChem (CID 146535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).