About [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone
[4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769524) has the molecular formula C44H32F2O4S
and a molecular weight of 694.80 g/mol. Its IUPAC name is [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone |
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| PubChem CID | 58769524 |
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| Molecular Formula | C44H32F2O4S |
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| Molecular Weight | 694.80 g/mol |
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| Exact Mass | 694.20 |
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| IUPAC Name | [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone |
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| SMILES | O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(SC4CCCCO4)cc3)c2)cc1 |
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| InChI | InChI=1S/C44H32F2O4S/c45-36-19-12-32(13-20-36)42(47)30-8-4-28(5-9-30)35-18-25-39(29-6-10-31(11-7-29)43(48)33-14-21-37(46)22-15-33)40(27-35)44(49)34-16-23-38(24-17-34)51-41-3-1-2-26-50-41/h4-25,27,41H,1-3,26H2 |
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| InChIKey | RSPGIHAEKUAXDX-UHFFFAOYSA-N |
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| XLogP | 10.61 |
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| TPSA | 60.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 694.80 |
| LogP ≤ 5 | 10.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769524) is [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(SC4CCCCO4)cc3)c2)cc1.
What is the InChIKey of [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is RSPGIHAEKUAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F2O4S/c45-36-19-12-32(13-20-36)42(47)30-8-4-28(5-9-30)35-18-25-39(29-6-10-31(11-7-29)43(48)33-14-21-37(46)22-15-33)40(27-35)44(49)34-16-23-38(24-17-34)51-41-3-1-2-26-50-41/h4-25,27,41H,1-3,26H2.
What are the key properties of [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone?
[4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 694.80 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-fluorobenzoyl)phenyl]-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).