About [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate
[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate (PubChem CID 21036101) has the molecular formula C41H41F3O10
and a molecular weight of 750.76 g/mol. Its IUPAC name is [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate.
Molecular Properties
| Compound Name | [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate |
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| PubChem CID | 21036101 |
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| Molecular Formula | C41H41F3O10 |
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| Molecular Weight | 750.76 g/mol |
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| Exact Mass | 750.27 |
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| IUPAC Name | [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate |
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| SMILES | C=CC(=O)c1ccc(OCOC2CCC(OCOc3ccc(OC(=O)C4CCC(OC(=O)c5ccc(C(=O)C=C)cc5)CC4)cc3C(F)(F)F)CC2)cc1 |
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| InChI | InChI=1S/C41H41F3O10/c1-3-36(45)26-5-7-28(8-6-26)39(47)53-33-15-11-29(12-16-33)40(48)54-34-21-22-38(35(23-34)41(42,43)44)52-25-51-32-19-17-31(18-20-32)50-24-49-30-13-9-27(10-14-30)37(46)4-2/h3-10,13-14,21-23,29,31-33H,1-2,11-12,15-20,24-25H2 |
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| InChIKey | UFEXCRZBTXBZGJ-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 750.76 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate?
The IUPAC name of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate (CID 21036101) is [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate.
What is the SMILES notation for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate?
The canonical SMILES for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate is C=CC(=O)c1ccc(OCOC2CCC(OCOc3ccc(OC(=O)C4CCC(OC(=O)c5ccc(C(=O)C=C)cc5)CC4)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate?
The InChIKey is UFEXCRZBTXBZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3O10/c1-3-36(45)26-5-7-28(8-6-26)39(47)53-33-15-11-29(12-16-33)40(48)54-34-21-22-38(35(23-34)41(42,43)44)52-25-51-32-19-17-31(18-20-32)50-24-49-30-13-9-27(10-14-30)37(46)4-2/h3-10,13-14,21-23,29,31-33H,1-2,11-12,15-20,24-25H2.
What are the key properties of [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate?
[4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate has a molecular weight of 750.76 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[(4-prop-2-enoylphenoxy)methoxy]cyclohexyl]oxymethoxy]-3-(trifluoromethyl)phenoxy]carbonylcyclohexyl] 4-prop-2-enoylbenzoate is sourced from PubChem (CID 21036101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).