About 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane
2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane (PubChem CID 174906002) has the molecular formula C37H36F2O4
and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane.
Molecular Properties
| Compound Name | 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane |
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| PubChem CID | 174906002 |
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| Molecular Formula | C37H36F2O4 |
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| Molecular Weight | 582.69 g/mol |
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| Exact Mass | 582.26 |
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| IUPAC Name | 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane |
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| SMILES | Fc1cc(-c2ccc3c(c2-c2ccc(CCCOCC4CO4)c(F)c2)Cc2ccccc2-3)ccc1CCCOCC1CO1 |
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| InChI | InChI=1S/C37H36F2O4/c38-35-18-27(11-9-24(35)6-3-15-40-20-29-22-42-29)32-13-14-33-31-8-2-1-5-26(31)17-34(33)37(32)28-12-10-25(36(39)19-28)7-4-16-41-21-30-23-43-30/h1-2,5,8-14,18-19,29-30H,3-4,6-7,15-17,20-23H2 |
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| InChIKey | DZLMXQGRYDJMJI-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 43.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.69 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane?
The IUPAC name of 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane (CID 174906002) is 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane.
What is the SMILES notation for 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane?
The canonical SMILES for 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane is Fc1cc(-c2ccc3c(c2-c2ccc(CCCOCC4CO4)c(F)c2)Cc2ccccc2-3)ccc1CCCOCC1CO1.
What is the InChIKey of 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane?
The InChIKey is DZLMXQGRYDJMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2O4/c38-35-18-27(11-9-24(35)6-3-15-40-20-29-22-42-29)32-13-14-33-31-8-2-1-5-26(31)17-34(33)37(32)28-12-10-25(36(39)19-28)7-4-16-41-21-30-23-43-30/h1-2,5,8-14,18-19,29-30H,3-4,6-7,15-17,20-23H2.
What are the key properties of 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane?
2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane has a molecular weight of 582.69 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-4-[1-[3-fluoro-4-[3-(oxiran-2-ylmethoxy)propyl]phenyl]-9H-fluoren-2-yl]phenyl]propoxymethyl]oxirane is sourced from PubChem (CID 174906002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).