About [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate
[4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate (PubChem CID 18960163) has the molecular formula C34H52F2O4
and a molecular weight of 562.78 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate.
Molecular Properties
| Compound Name | [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate |
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| PubChem CID | 18960163 |
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| Molecular Formula | C34H52F2O4 |
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| Molecular Weight | 562.78 g/mol |
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| Exact Mass | 562.38 |
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| IUPAC Name | [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate |
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| SMILES | CCC(C)C(F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)C(F)C(C)CC)CC3)cc2)CC1 |
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| InChI | InChI=1S/C34H52F2O4/c1-5-23(3)31(35)33(37)39-29-19-15-27(16-20-29)13-11-25-7-9-26(10-8-25)12-14-28-17-21-30(22-18-28)40-34(38)32(36)24(4)6-2/h7-10,23-24,27-32H,5-6,11-22H2,1-4H3 |
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| InChIKey | MVTLYFKJEVPFAH-UHFFFAOYSA-N |
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| XLogP | 8.52 |
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| TPSA | 52.60 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.78 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate?
The IUPAC name of [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate (CID 18960163) is [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate.
What is the SMILES notation for [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate?
The canonical SMILES for [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate is CCC(C)C(F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)C(F)C(C)CC)CC3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate?
The InChIKey is MVTLYFKJEVPFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2O4/c1-5-23(3)31(35)33(37)39-29-19-15-27(16-20-29)13-11-25-7-9-26(10-8-25)12-14-28-17-21-30(22-18-28)40-34(38)32(36)24(4)6-2/h7-10,23-24,27-32H,5-6,11-22H2,1-4H3.
What are the key properties of [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate?
[4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate has a molecular weight of 562.78 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[4-(2-fluoro-3-methylpentanoyl)oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluoro-3-methylpentanoate is sourced from PubChem (CID 18960163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).