About (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate (PubChem CID 21433910) has the molecular formula C26H37NO4
and a molecular weight of 427.59 g/mol. Its IUPAC name is (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate.
Molecular Properties
| Compound Name | (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate |
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| PubChem CID | 21433910 |
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| Molecular Formula | C26H37NO4 |
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| Molecular Weight | 427.59 g/mol |
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| Exact Mass | 427.27 |
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| IUPAC Name | (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate |
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| SMILES | CCCCCCc1cc(OC(=O)CN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCC1 |
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| InChI | InChI=1S/C26H37NO4/c1-4-5-6-7-9-19-16-22(30-24(28)18-27-12-14-29-15-13-27)25-20-10-8-11-21(20)26(2,3)31-23(25)17-19/h16-17H,4-15,18H2,1-3H3 |
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| InChIKey | JSYPLVMSAWJJJM-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 48.00 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.59 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate?
The IUPAC name of (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate (CID 21433910) is (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate.
What is the SMILES notation for (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate?
The canonical SMILES for (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate is CCCCCCc1cc(OC(=O)CN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCC1.
What is the InChIKey of (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate?
The InChIKey is JSYPLVMSAWJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-4-5-6-7-9-19-16-22(30-24(28)18-27-12-14-29-15-13-27)25-20-10-8-11-21(20)26(2,3)31-23(25)17-19/h16-17H,4-15,18H2,1-3H3.
What are the key properties of (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate?
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate has a molecular weight of 427.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate is sourced from PubChem (CID 21433910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).