About [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone
[7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone (PubChem CID 118349155) has the molecular formula C36H45FN2O2
and a molecular weight of 556.77 g/mol. Its IUPAC name is [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone |
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| PubChem CID | 118349155 |
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| Molecular Formula | C36H45FN2O2 |
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| Molecular Weight | 556.77 g/mol |
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| Exact Mass | 556.35 |
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| IUPAC Name | [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone |
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| SMILES | CCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(F)cc3)ccc2-c2ccc(/C(CC(C)N)=N/O)cc21 |
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| InChI | InChI=1S/C36H45FN2O2/c1-4-6-8-10-20-36(21-11-9-7-5-2)32-23-27(34(39-41)22-25(3)38)14-18-30(32)31-19-15-28(24-33(31)36)35(40)26-12-16-29(37)17-13-26/h12-19,23-25,41H,4-11,20-22,38H2,1-3H3/b39-34+ |
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| InChIKey | JISHWOPLWLATIQ-JQJRJOTLSA-N |
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| XLogP | 9.18 |
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| TPSA | 75.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.77 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone (CID 118349155) is [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone is CCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(F)cc3)ccc2-c2ccc(/C(CC(C)N)=N/O)cc21.
What is the InChIKey of [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is JISHWOPLWLATIQ-JQJRJOTLSA-N. The full InChI is InChI=1S/C36H45FN2O2/c1-4-6-8-10-20-36(21-11-9-7-5-2)32-23-27(34(39-41)22-25(3)38)14-18-30(32)31-19-15-28(24-33(31)36)35(40)26-12-16-29(37)17-13-26/h12-19,23-25,41H,4-11,20-22,38H2,1-3H3/b39-34+.
What are the key properties of [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
[7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 556.77 g/mol, XLogP of 9.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 118349155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).