About methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11072109) has the molecular formula C35H43NO8
and a molecular weight of 605.73 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 11072109 |
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| Molecular Formula | C35H43NO8 |
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| Molecular Weight | 605.73 g/mol |
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| Exact Mass | 605.30 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate |
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| SMILES | CCOC(=O)COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1CN(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1 |
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| InChI | InChI=1S/C35H43NO8/c1-6-42-33(39)24-43-30-22-26(17-20-32(38)44-35(2,3)4)15-18-28(30)23-36(34(40)27-12-8-7-9-13-27)29-14-10-11-25(21-29)16-19-31(37)41-5/h10-11,14-22,27H,6-9,12-13,23-24H2,1-5H3/b19-16+,20-17+ |
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| InChIKey | DKDJDOWSKVENGO-VQZJLROISA-N |
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| XLogP | 6.28 |
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| TPSA | 108.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.73 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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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Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11072109) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is CCOC(=O)COc1cc(/C=C/C(=O)OC(C)(C)C)ccc1CN(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is DKDJDOWSKVENGO-VQZJLROISA-N. The full InChI is InChI=1S/C35H43NO8/c1-6-42-33(39)24-43-30-22-26(17-20-32(38)44-35(2,3)4)15-18-28(30)23-36(34(40)27-12-8-7-9-13-27)29-14-10-11-25(21-29)16-19-31(37)41-5/h10-11,14-22,27H,6-9,12-13,23-24H2,1-5H3/b19-16+,20-17+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 605.73 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-(2-ethoxy-2-oxoethoxy)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11072109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).