About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10995572) has the molecular formula C32H39NO8S
and a molecular weight of 597.73 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate |
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| PubChem CID | 10995572 |
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| Molecular Formula | C32H39NO8S |
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| Molecular Weight | 597.73 g/mol |
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| Exact Mass | 597.24 |
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| IUPAC Name | methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate |
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| SMILES | COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OS(C)(=O)=O)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C32H39NO8S/c1-32(2,3)40-30(35)19-16-24-14-17-26(28(21-24)41-42(5,37)38)22-33(31(36)25-11-7-6-8-12-25)27-13-9-10-23(20-27)15-18-29(34)39-4/h9-10,13-21,25H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+ |
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| InChIKey | KFPYTHWYANWZGY-GTLAIDDRSA-N |
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| XLogP | 5.68 |
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| TPSA | 116.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 597.73 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]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-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate (CID 10995572) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OS(C)(=O)=O)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is KFPYTHWYANWZGY-GTLAIDDRSA-N. The full InChI is InChI=1S/C32H39NO8S/c1-32(2,3)40-30(35)19-16-24-14-17-26(28(21-24)41-42(5,37)38)22-33(31(36)25-11-7-6-8-12-25)27-13-9-10-23(20-27)15-18-29(34)39-4/h9-10,13-21,25H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 597.73 g/mol, XLogP of 5.68, 10 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-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methylsulfonyloxyphenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10995572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).