About 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229453) has the molecular formula C30H32F4N2O6
and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 22229453 |
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| Molecular Formula | C30H32F4N2O6 |
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| Molecular Weight | 592.59 g/mol |
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| Exact Mass | 592.22 |
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| IUPAC Name | 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid |
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| SMILES | CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O |
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| InChI | InChI=1S/C30H32F4N2O6/c1-2-41-27(28(37)38)18-21-8-12-26(13-9-21)42-17-15-36(14-16-40-20-22-6-10-24(31)11-7-22)29(39)35-25-5-3-4-23(19-25)30(32,33)34/h3-13,19,27H,2,14-18,20H2,1H3,(H,35,39)(H,37,38) |
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| InChIKey | DDKFCHVJWBAWIN-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 97.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 15 |
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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 | 592.59 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22229453) is 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOCc2ccc(F)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is DDKFCHVJWBAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O6/c1-2-41-27(28(37)38)18-21-8-12-26(13-9-21)42-17-15-36(14-16-40-20-22-6-10-24(31)11-7-22)29(39)35-25-5-3-4-23(19-25)30(32,33)34/h3-13,19,27H,2,14-18,20H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 592.59 g/mol, XLogP of 6.01, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).