About 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 59690932) has the molecular formula C47H37F3O4S
and a molecular weight of 754.87 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.
Molecular Properties
| Compound Name | 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione |
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| PubChem CID | 59690932 |
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| Molecular Formula | C47H37F3O4S |
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| Molecular Weight | 754.87 g/mol |
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| Exact Mass | 754.24 |
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| IUPAC Name | 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione |
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| SMILES | CCOc1ccc(C2CCC(c3ccc(-c4ccc(Oc5cccc6c5C(=O)c5cccc(Sc7cccc(C(F)(F)F)c7)c5C6=O)cc4)cc3)CC2)cc1 |
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| InChI | InChI=1S/C47H37F3O4S/c1-2-53-36-24-20-33(21-25-36)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-22-26-37(27-23-34)54-41-10-4-8-39-43(41)45(51)40-9-5-11-42(44(40)46(39)52)55-38-7-3-6-35(28-38)47(48,49)50/h3-11,14-15,18-29,31H,2,12-13,16-17H2,1H3 |
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| InChIKey | VRGCQKOQAIJOJJ-UHFFFAOYSA-N |
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| XLogP | 12.93 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 754.87 |
| LogP ≤ 5 | 12.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (CID 59690932) is 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is CCOc1ccc(C2CCC(c3ccc(-c4ccc(Oc5cccc6c5C(=O)c5cccc(Sc7cccc(C(F)(F)F)c7)c5C6=O)cc4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is VRGCQKOQAIJOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F3O4S/c1-2-53-36-24-20-33(21-25-36)31-16-12-29(13-17-31)30-14-18-32(19-15-30)34-22-26-37(27-23-34)54-41-10-4-8-39-43(41)45(51)40-9-5-11-42(44(40)46(39)52)55-38-7-3-6-35(28-38)47(48,49)50/h3-11,14-15,18-29,31H,2,12-13,16-17H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 754.87 g/mol, XLogP of 12.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59690932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).