About 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24950085) has the molecular formula C28H32N2O5
and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid |
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| PubChem CID | 24950085 |
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| Molecular Formula | C28H32N2O5 |
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| Molecular Weight | 476.57 g/mol |
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| Exact Mass | 476.23 |
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| IUPAC Name | 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid |
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| SMILES | Cc1ccc(-c2nc(CO/N=C(/c3ccc(OCC(=O)O)c(C)c3)C3CCCCC3)c(C)o2)cc1 |
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| InChI | InChI=1S/C28H32N2O5/c1-18-9-11-22(12-10-18)28-29-24(20(3)35-28)16-34-30-27(21-7-5-4-6-8-21)23-13-14-25(19(2)15-23)33-17-26(31)32/h9-15,21H,4-8,16-17H2,1-3H3,(H,31,32)/b30-27+ |
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| InChIKey | SHXLLDXJMOMPMN-KDJFERLWSA-N |
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| XLogP | 6.23 |
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| TPSA | 94.15 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.57 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid (CID 24950085) is 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid is Cc1ccc(-c2nc(CO/N=C(/c3ccc(OCC(=O)O)c(C)c3)C3CCCCC3)c(C)o2)cc1.
What is the InChIKey of 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is SHXLLDXJMOMPMN-KDJFERLWSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18-9-11-22(12-10-18)28-29-24(20(3)35-28)16-34-30-27(21-7-5-4-6-8-21)23-13-14-25(19(2)15-23)33-17-26(31)32/h9-15,21H,4-8,16-17H2,1-3H3,(H,31,32)/b30-27+.
What are the key properties of 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).