About prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate
prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate (PubChem CID 89300637) has the molecular formula C28H37NO5
and a molecular weight of 467.61 g/mol. Its IUPAC name is prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate.
Molecular Properties
| Compound Name | prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate |
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| PubChem CID | 89300637 |
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| Molecular Formula | C28H37NO5 |
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| Molecular Weight | 467.61 g/mol |
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| Exact Mass | 467.27 |
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| IUPAC Name | prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate |
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| SMILES | C=C(C)OC(=O)C1(OCC2CCCC(OCc3nc(-c4ccc(C)cc4)oc3C)C2)CCCC1 |
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| InChI | InChI=1S/C28H37NO5/c1-19(2)33-27(30)28(14-5-6-15-28)32-17-22-8-7-9-24(16-22)31-18-25-21(4)34-26(29-25)23-12-10-20(3)11-13-23/h10-13,22,24H,1,5-9,14-18H2,2-4H3 |
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| InChIKey | YAQGHTYQVFYXRC-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 70.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.61 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate (CID 89300637) is prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate is C=C(C)OC(=O)C1(OCC2CCCC(OCc3nc(-c4ccc(C)cc4)oc3C)C2)CCCC1.
What is the InChIKey of prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate?
The InChIKey is YAQGHTYQVFYXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-19(2)33-27(30)28(14-5-6-15-28)32-17-22-8-7-9-24(16-22)31-18-25-21(4)34-26(29-25)23-12-10-20(3)11-13-23/h10-13,22,24H,1,5-9,14-18H2,2-4H3.
What are the key properties of prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate?
prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 89300637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).