About 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 56969080) has the molecular formula C37H38N4O5
and a molecular weight of 618.73 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.
Molecular Properties
| Compound Name | 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one |
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| PubChem CID | 56969080 |
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| Molecular Formula | C37H38N4O5 |
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| Molecular Weight | 618.73 g/mol |
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| Exact Mass | 618.28 |
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| IUPAC Name | 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one |
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| SMILES | COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C4C(=O)N(C5CCCCC5)C4/C=C/c4ccccc4)nn3)c(OC)c2)cc1 |
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| InChI | InChI=1S/C37H38N4O5/c1-44-31-18-16-28(17-19-31)33(42)21-14-27-15-22-34(35(23-27)45-2)46-25-29-24-40(39-38-29)36-32(20-13-26-9-5-3-6-10-26)41(37(36)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-24,30,32,36H,4,7-8,11-12,25H2,1-2H3/b20-13+,21-14+ |
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| InChIKey | VBGQJKATZIVDDI-KVVJQUGZSA-N |
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| XLogP | 6.57 |
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| TPSA | 95.78 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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.73 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 56969080) is 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(C4C(=O)N(C5CCCCC5)C4/C=C/c4ccccc4)nn3)c(OC)c2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is VBGQJKATZIVDDI-KVVJQUGZSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-44-31-18-16-28(17-19-31)33(42)21-14-27-15-22-34(35(23-27)45-2)46-25-29-24-40(39-38-29)36-32(20-13-26-9-5-3-6-10-26)41(37(36)43)30-11-7-4-8-12-30/h3,5-6,9-10,13-24,30,32,36H,4,7-8,11-12,25H2,1-2H3/b20-13+,21-14+.
What are the key properties of 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 618.73 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 56969080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).