About [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 71653481) has the molecular formula C31H27F3O6
and a molecular weight of 552.55 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate.
Molecular Properties
| Compound Name | [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate |
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| PubChem CID | 71653481 |
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| Molecular Formula | C31H27F3O6 |
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| Molecular Weight | 552.55 g/mol |
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| Exact Mass | 552.18 |
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| IUPAC Name | [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate |
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| SMILES | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C31H27F3O6/c1-30(2)15-14-23-25(37-3)13-10-22(29(23)40-30)24(35)11-8-19-9-12-26(38-4)27(17-19)39-28(36)18-20-6-5-7-21(16-20)31(32,33)34/h5-17H,18H2,1-4H3/b11-8+ |
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| InChIKey | MZFXUKFIMRRQMH-DHZHZOJOSA-N |
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| XLogP | 6.95 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 552.55 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 71653481) is [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is MZFXUKFIMRRQMH-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H27F3O6/c1-30(2)15-14-23-25(37-3)13-10-22(29(23)40-30)24(35)11-8-19-9-12-26(38-4)27(17-19)39-28(36)18-20-6-5-7-21(16-20)31(32,33)34/h5-17H,18H2,1-4H3/b11-8+.
What are the key properties of [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 552.55 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 71653481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).