About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one (PubChem CID 90670522) has the molecular formula C31H26F3NO3
and a molecular weight of 517.55 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one |
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| PubChem CID | 90670522 |
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| Molecular Formula | C31H26F3NO3 |
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| Molecular Weight | 517.55 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one |
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| SMILES | COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)c2c1C=CC(C)(C)O2 |
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| InChI | InChI=1S/C31H26F3NO3/c1-30(2)17-16-25-28(37-3)15-13-24(29(25)38-30)27(36)14-10-21-19-35(26-7-5-4-6-23(21)26)18-20-8-11-22(12-9-20)31(32,33)34/h4-17,19H,18H2,1-3H3/b14-10+ |
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| InChIKey | WQDAYEZEZYTITC-GXDHUFHOSA-N |
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| XLogP | 7.80 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.55 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one (CID 90670522) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The InChIKey is WQDAYEZEZYTITC-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-30(2)17-16-25-28(37-3)15-13-24(29(25)38-30)27(36)14-10-21-19-35(26-7-5-4-6-23(21)26)18-20-8-11-22(12-9-20)31(32,33)34/h4-17,19H,18H2,1-3H3/b14-10+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one has a molecular weight of 517.55 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 90670522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).