About 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (PubChem CID 59329788) has the molecular formula C38H32F6OS
and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.
Molecular Properties
| Compound Name | 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene |
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| PubChem CID | 59329788 |
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| Molecular Formula | C38H32F6OS |
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| Molecular Weight | 650.73 g/mol |
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| Exact Mass | 650.21 |
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| IUPAC Name | 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene |
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| SMILES | CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(SCC)cc5)c(F)c4)c(F)c3)c(F)c2)cc1 |
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| InChI | InChI=1S/C38H32F6OS/c1-3-5-6-7-24-8-10-25(11-9-24)28-21-35(41)37(36(42)22-28)38(43,44)45-29-15-19-32(34(40)23-29)27-14-18-31(33(39)20-27)26-12-16-30(17-13-26)46-4-2/h8-23H,3-7H2,1-2H3 |
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| InChIKey | YITDIJXUXMZKHY-UHFFFAOYSA-N |
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| XLogP | 12.22 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.73 |
| LogP ≤ 5 | 12.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The IUPAC name of 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene (CID 59329788) is 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene.
What is the SMILES notation for 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The canonical SMILES for 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(SCC)cc5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
The InChIKey is YITDIJXUXMZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F6OS/c1-3-5-6-7-24-8-10-25(11-9-24)28-21-35(41)37(36(42)22-28)38(43,44)45-29-15-19-32(34(40)23-29)27-14-18-31(33(39)20-27)26-12-16-30(17-13-26)46-4-2/h8-23H,3-7H2,1-2H3.
What are the key properties of 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene?
2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene has a molecular weight of 650.73 g/mol, XLogP of 12.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-ethylsulfanylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene is sourced from PubChem (CID 59329788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).