About 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate
2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate (PubChem CID 58571427) has the molecular formula C36H39NO8
and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate.
Molecular Properties
| Compound Name | 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate |
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| PubChem CID | 58571427 |
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| Molecular Formula | C36H39NO8 |
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| Molecular Weight | 613.71 g/mol |
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| Exact Mass | 613.27 |
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| IUPAC Name | 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate |
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| SMILES | C=C(COC(=O)CCc1ccc(N(c2ccc(C(=O)OCC(=C)C(=O)OCC)cc2)c2ccc(C)c(C)c2)cc1)C(=O)OCC |
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| InChI | InChI=1S/C36H39NO8/c1-7-42-34(39)26(5)22-44-33(38)20-12-28-10-16-30(17-11-28)37(32-15-9-24(3)25(4)21-32)31-18-13-29(14-19-31)36(41)45-23-27(6)35(40)43-8-2/h9-11,13-19,21H,5-8,12,20,22-23H2,1-4H3 |
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| InChIKey | KIFKMEUQWREOSW-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 108.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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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 | 613.71 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The IUPAC name of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate (CID 58571427) is 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate.
What is the SMILES notation for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The canonical SMILES for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate is C=C(COC(=O)CCc1ccc(N(c2ccc(C(=O)OCC(=C)C(=O)OCC)cc2)c2ccc(C)c(C)c2)cc1)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
The InChIKey is KIFKMEUQWREOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO8/c1-7-42-34(39)26(5)22-44-33(38)20-12-28-10-16-30(17-11-28)37(32-15-9-24(3)25(4)21-32)31-18-13-29(14-19-31)36(41)45-23-27(6)35(40)43-8-2/h9-11,13-19,21H,5-8,12,20,22-23H2,1-4H3.
What are the key properties of 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate?
2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate has a molecular weight of 613.71 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylprop-2-enyl 4-[N-(3,4-dimethylphenyl)-4-[3-(2-ethoxycarbonylprop-2-enoxy)-3-oxopropyl]anilino]benzoate is sourced from PubChem (CID 58571427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).