About 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene
7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene (PubChem CID 59795476) has the molecular formula C32H44F4O3
and a molecular weight of 552.69 g/mol. Its IUPAC name is 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene.
Molecular Properties
| Compound Name | 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene |
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| PubChem CID | 59795476 |
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| Molecular Formula | C32H44F4O3 |
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| Molecular Weight | 552.69 g/mol |
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| Exact Mass | 552.32 |
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| IUPAC Name | 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene |
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| SMILES | C/C=C/C1CCC(C2CCC(OCC3CCC(C4CCc5cc(OC(F)(F)F)c(F)cc5O4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C32H44F4O3/c1-2-3-21-4-8-23(9-5-21)24-12-15-27(16-13-24)37-20-22-6-10-25(11-7-22)29-17-14-26-18-31(39-32(34,35)36)28(33)19-30(26)38-29/h2-3,18-19,21-25,27,29H,4-17,20H2,1H3/b3-2+ |
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| InChIKey | ZAWHPDOOOSXJOH-NSCUHMNNSA-N |
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| XLogP | 9.18 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.69 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene?
The IUPAC name of 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene (CID 59795476) is 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene is C/C=C/C1CCC(C2CCC(OCC3CCC(C4CCc5cc(OC(F)(F)F)c(F)cc5O4)CC3)CC2)CC1.
What is the InChIKey of 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene?
The InChIKey is ZAWHPDOOOSXJOH-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H44F4O3/c1-2-3-21-4-8-23(9-5-21)24-12-15-27(16-13-24)37-20-22-6-10-25(11-7-22)29-17-14-26-18-31(39-32(34,35)36)28(33)19-30(26)38-29/h2-3,18-19,21-25,27,29H,4-17,20H2,1H3/b3-2+.
What are the key properties of 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene?
7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene has a molecular weight of 552.69 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-[[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxymethyl]cyclohexyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 59795476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).