About 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene (PubChem CID 118260655) has the molecular formula C39H28F4O2
and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene.
Molecular Properties
| Compound Name | 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene |
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| PubChem CID | 118260655 |
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| Molecular Formula | C39H28F4O2 |
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| Molecular Weight | 604.64 g/mol |
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| Exact Mass | 604.20 |
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| IUPAC Name | 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene |
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| SMILES | Cc1cc(-c2ccc(-c3ccc(F)cc3)c(F)c2)ccc1OCOc1ccc(-c2ccc(-c3ccc(F)cc3)c(F)c2)cc1C |
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| InChI | InChI=1S/C39H28F4O2/c1-24-19-28(30-7-15-34(36(42)21-30)26-3-11-32(40)12-4-26)9-17-38(24)44-23-45-39-18-10-29(20-25(39)2)31-8-16-35(37(43)22-31)27-5-13-33(41)14-6-27/h3-22H,23H2,1-2H3 |
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| InChIKey | QEQRTCPMEHFQLN-UHFFFAOYSA-N |
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| XLogP | 10.94 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.64 |
| LogP ≤ 5 | 10.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene (CID 118260655) is 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene is Cc1cc(-c2ccc(-c3ccc(F)cc3)c(F)c2)ccc1OCOc1ccc(-c2ccc(-c3ccc(F)cc3)c(F)c2)cc1C.
What is the InChIKey of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The InChIKey is QEQRTCPMEHFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F4O2/c1-24-19-28(30-7-15-34(36(42)21-30)26-3-11-32(40)12-4-26)9-17-38(24)44-23-45-39-18-10-29(20-25(39)2)31-8-16-35(37(43)22-31)27-5-13-33(41)14-6-27/h3-22H,23H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene has a molecular weight of 604.64 g/mol, XLogP of 10.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene is sourced from PubChem (CID 118260655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).