About ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate
ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate (PubChem CID 148994385) has the molecular formula C36H36N2O4
and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate.
Molecular Properties
| Compound Name | ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate |
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| PubChem CID | 148994385 |
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| Molecular Formula | C36H36N2O4 |
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| Molecular Weight | 560.69 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate |
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| SMILES | CCOC(=O)CC(c1ccncc1)c1cc2cc(CC(=O)NCC(c3ccccc3)c3ccc(C)cc3C)ccc2o1 |
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| InChI | InChI=1S/C36H36N2O4/c1-4-41-36(40)22-31(28-14-16-37-17-15-28)34-21-29-19-26(11-13-33(29)42-34)20-35(39)38-23-32(27-8-6-5-7-9-27)30-12-10-24(2)18-25(30)3/h5-19,21,31-32H,4,20,22-23H2,1-3H3,(H,38,39) |
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| InChIKey | PYIAJJRGZYWKMS-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 560.69 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate?
The IUPAC name of ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate (CID 148994385) is ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate is CCOC(=O)CC(c1ccncc1)c1cc2cc(CC(=O)NCC(c3ccccc3)c3ccc(C)cc3C)ccc2o1.
What is the InChIKey of ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate?
The InChIKey is PYIAJJRGZYWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-4-41-36(40)22-31(28-14-16-37-17-15-28)34-21-29-19-26(11-13-33(29)42-34)20-35(39)38-23-32(27-8-6-5-7-9-27)30-12-10-24(2)18-25(30)3/h5-19,21,31-32H,4,20,22-23H2,1-3H3,(H,38,39).
What are the key properties of ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate?
ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate has a molecular weight of 560.69 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 148994385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).