About [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate
[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate (PubChem CID 59328947) has the molecular formula C37H27F7O3
and a molecular weight of 652.61 g/mol. Its IUPAC name is [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate.
Molecular Properties
| Compound Name | [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate |
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| PubChem CID | 59328947 |
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| Molecular Formula | C37H27F7O3 |
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| Molecular Weight | 652.61 g/mol |
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| Exact Mass | 652.18 |
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| IUPAC Name | [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate |
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| SMILES | CCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1 |
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| InChI | InChI=1S/C37H27F7O3/c1-2-3-4-5-22-6-8-24(9-7-22)36(45)46-28-15-17-30(32(39)21-28)37(43,44)47-27-13-10-23(11-14-27)25-12-16-29(31(38)18-25)26-19-33(40)35(42)34(41)20-26/h6-21H,2-5H2,1H3 |
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| InChIKey | CDVOTYPFKWZZJA-UHFFFAOYSA-N |
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| XLogP | 10.80 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.61 |
| LogP ≤ 5 | 10.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate?
The IUPAC name of [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate (CID 59328947) is [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1.
What is the InChIKey of [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate?
The InChIKey is CDVOTYPFKWZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F7O3/c1-2-3-4-5-22-6-8-24(9-7-22)36(45)46-28-15-17-30(32(39)21-28)37(43,44)47-27-13-10-23(11-14-27)25-12-16-29(31(38)18-25)26-19-33(40)35(42)34(41)20-26/h6-21H,2-5H2,1H3.
What are the key properties of [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate?
[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate has a molecular weight of 652.61 g/mol, XLogP of 10.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl] 4-pentylbenzoate is sourced from PubChem (CID 59328947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).