About 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate (PubChem CID 20516116) has the molecular formula C34H40BrFN2O4
and a molecular weight of 639.61 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate.
Molecular Properties
| Compound Name | 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate |
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| PubChem CID | 20516116 |
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| Molecular Formula | C34H40BrFN2O4 |
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| Molecular Weight | 639.61 g/mol |
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| Exact Mass | 638.22 |
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| IUPAC Name | 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate |
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| SMILES | CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CNC2CCCCC2)c1)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C34H40BrFN2O4/c1-34(36,28-17-15-25(16-18-28)24-11-5-2-6-12-24)33(40)42-20-10-4-9-19-41-32(39)26-21-27(31(37)30(35)22-26)23-38-29-13-7-3-8-14-29/h2,5-6,11-12,15-18,21-22,29,38H,3-4,7-10,13-14,19-20,23,37H2,1H3 |
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| InChIKey | JOXQYVHNKYLIFR-UHFFFAOYSA-N |
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| XLogP | 7.88 |
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| TPSA | 90.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.61 |
| LogP ≤ 5 | 7.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate (CID 20516116) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate is CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CNC2CCCCC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The InChIKey is JOXQYVHNKYLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrFN2O4/c1-34(36,28-17-15-25(16-18-28)24-11-5-2-6-12-24)33(40)42-20-10-4-9-19-41-32(39)26-21-27(31(37)30(35)22-26)23-38-29-13-7-3-8-14-29/h2,5-6,11-12,15-18,21-22,29,38H,3-4,7-10,13-14,19-20,23,37H2,1H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate has a molecular weight of 639.61 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate is sourced from PubChem (CID 20516116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).