About [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate
[2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate (PubChem CID 70275419) has the molecular formula C35H35F3N2O5
and a molecular weight of 620.67 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate.
Molecular Properties
| Compound Name | [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate |
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| PubChem CID | 70275419 |
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| Molecular Formula | C35H35F3N2O5 |
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| Molecular Weight | 620.67 g/mol |
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| Exact Mass | 620.25 |
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| IUPAC Name | [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate |
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| SMILES | CCCCC(=O)Oc1c(OCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cccc1Oc1ccc(C(C)C)cc1 |
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| InChI | InChI=1S/C35H35F3N2O5/c1-4-5-9-32(41)45-33-30(7-6-8-31(33)44-28-17-14-24(15-18-28)23(2)3)43-21-20-39-34(42)26-12-10-25(11-13-26)29-19-16-27(22-40-29)35(36,37)38/h6-8,10-19,22-23H,4-5,9,20-21H2,1-3H3,(H,39,42) |
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| InChIKey | YWRADGVNJLWEBI-UHFFFAOYSA-N |
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| XLogP | 8.59 |
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| TPSA | 86.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.67 |
| LogP ≤ 5 | 8.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate?
The IUPAC name of [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate (CID 70275419) is [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate.
What is the SMILES notation for [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate?
The canonical SMILES for [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate is CCCCC(=O)Oc1c(OCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cccc1Oc1ccc(C(C)C)cc1.
What is the InChIKey of [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate?
The InChIKey is YWRADGVNJLWEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O5/c1-4-5-9-32(41)45-33-30(7-6-8-31(33)44-28-17-14-24(15-18-28)23(2)3)43-21-20-39-34(42)26-12-10-25(11-13-26)29-19-16-27(22-40-29)35(36,37)38/h6-8,10-19,22-23H,4-5,9,20-21H2,1-3H3,(H,39,42).
What are the key properties of [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate?
[2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate has a molecular weight of 620.67 g/mol, XLogP of 8.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-ylphenoxy)-6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]ethoxy]phenyl] pentanoate is sourced from PubChem (CID 70275419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).