About [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
[4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 14498578) has the molecular formula C27H18ClF3N2O7
and a molecular weight of 574.90 g/mol. Its IUPAC name is [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
Molecular Properties
| Compound Name | [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate |
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| PubChem CID | 14498578 |
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| Molecular Formula | C27H18ClF3N2O7 |
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| Molecular Weight | 574.90 g/mol |
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| Exact Mass | 574.08 |
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| IUPAC Name | [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate |
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| SMILES | CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1ccc(Oc2ccccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C27H18ClF3N2O7/c1-16(26(34)40-21-12-8-19(9-13-21)38-24-5-3-2-4-23(24)33(35)36)37-18-6-10-20(11-7-18)39-25-22(28)14-17(15-32-25)27(29,30)31/h2-16H,1H3 |
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| InChIKey | LTLPOBSPBAYNMQ-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 110.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 574.90 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 14498578) is [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1ccc(Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is LTLPOBSPBAYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O7/c1-16(26(34)40-21-12-8-19(9-13-21)38-24-5-3-2-4-23(24)33(35)36)37-18-6-10-20(11-7-18)39-25-22(28)14-17(15-32-25)27(29,30)31/h2-16H,1H3.
What are the key properties of [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 574.90 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 14498578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).