About [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
[4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (PubChem CID 46204805) has the molecular formula C27H35BrClFNO5P
and a molecular weight of 618.91 g/mol. Its IUPAC name is [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.
Molecular Properties
| Compound Name | [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate |
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| PubChem CID | 46204805 |
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| Molecular Formula | C27H35BrClFNO5P |
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| Molecular Weight | 618.91 g/mol |
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| Exact Mass | 617.11 |
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| IUPAC Name | [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate |
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| SMILES | CC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2Cl)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1 |
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| InChI | InChI=1S/C27H35BrClFNO5P/c1-18-31-27(16-33-18,17-34-37(32,35-25(2,3)4)36-26(5,6)7)13-12-19-8-9-20(14-23(19)29)22-11-10-21(28)15-24(22)30/h8-11,14-15H,12-13,16-17H2,1-7H3 |
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| InChIKey | ISGSCXYSJVMEEA-UHFFFAOYSA-N |
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| XLogP | 8.78 |
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| TPSA | 66.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.91 |
| LogP ≤ 5 | 8.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The IUPAC name of [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (CID 46204805) is [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.
What is the SMILES notation for [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The canonical SMILES for [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate is CC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2Cl)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The InChIKey is ISGSCXYSJVMEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrClFNO5P/c1-18-31-27(16-33-18,17-34-37(32,35-25(2,3)4)36-26(5,6)7)13-12-19-8-9-20(14-23(19)29)22-11-10-21(28)15-24(22)30/h8-11,14-15H,12-13,16-17H2,1-7H3.
What are the key properties of [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
[4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate has a molecular weight of 618.91 g/mol, XLogP of 8.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 46204805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).