About ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate
ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate (PubChem CID 21262798) has the molecular formula C29H23F4N3O7
and a molecular weight of 601.51 g/mol. Its IUPAC name is ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate.
Molecular Properties
| Compound Name | ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate |
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| PubChem CID | 21262798 |
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| Molecular Formula | C29H23F4N3O7 |
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| Molecular Weight | 601.51 g/mol |
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| Exact Mass | 601.15 |
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| IUPAC Name | ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate |
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| SMILES | CCOC(=O)C(c1ccncc1)C(c1ccc(Oc2cccc([N+](=O)[O-])c2)nc1)c1ccc(OC(F)F)c(OC(F)F)c1 |
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| InChI | InChI=1S/C29H23F4N3O7/c1-2-40-27(37)26(17-10-12-34-13-11-17)25(18-6-8-22(42-28(30)31)23(14-18)43-29(32)33)19-7-9-24(35-16-19)41-21-5-3-4-20(15-21)36(38)39/h3-16,25-26,28-29H,2H2,1H3 |
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| InChIKey | CKEUICLWUHBTIN-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 122.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.51 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate?
The IUPAC name of ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate (CID 21262798) is ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate?
The canonical SMILES for ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate is CCOC(=O)C(c1ccncc1)C(c1ccc(Oc2cccc([N+](=O)[O-])c2)nc1)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate?
The InChIKey is CKEUICLWUHBTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O7/c1-2-40-27(37)26(17-10-12-34-13-11-17)25(18-6-8-22(42-28(30)31)23(14-18)43-29(32)33)19-7-9-24(35-16-19)41-21-5-3-4-20(15-21)36(38)39/h3-16,25-26,28-29H,2H2,1H3.
What are the key properties of ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate?
ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate has a molecular weight of 601.51 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-bis(difluoromethoxy)phenyl]-3-[6-(3-nitrophenoxy)-3-pyridinyl]-2-pyridin-4-ylpropanoate is sourced from PubChem (CID 21262798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).