About 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516191) has the molecular formula C31H36BrFN2O5
and a molecular weight of 615.54 g/mol. Its IUPAC name is 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
Molecular Properties
| Compound Name | 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate |
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| PubChem CID | 20516191 |
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| Molecular Formula | C31H36BrFN2O5 |
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| Molecular Weight | 615.54 g/mol |
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| Exact Mass | 614.18 |
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| IUPAC Name | 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate |
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| SMILES | CCN(CC)Cc1cc(C(=O)OCCOCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N |
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| InChI | InChI=1S/C31H36BrFN2O5/c1-4-35(5-2)21-25-19-24(20-27(32)28(25)34)29(36)39-17-15-38-16-18-40-30(37)31(3,33)26-13-11-23(12-14-26)22-9-7-6-8-10-22/h6-14,19-20H,4-5,15-18,21,34H2,1-3H3 |
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| InChIKey | DNZLPYMOQCJTHI-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 91.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.54 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516191) is 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCOCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.
What is the InChIKey of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is DNZLPYMOQCJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrFN2O5/c1-4-35(5-2)21-25-19-24(20-27(32)28(25)34)29(36)39-17-15-38-16-18-40-30(37)31(3,33)26-13-11-23(12-14-26)22-9-7-6-8-10-22/h6-14,19-20H,4-5,15-18,21,34H2,1-3H3.
What are the key properties of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 615.54 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).