About dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate
dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate (PubChem CID 174673224) has the molecular formula C26H36N2O7
and a molecular weight of 488.58 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate.
Molecular Properties
| Compound Name | dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate |
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| PubChem CID | 174673224 |
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| Molecular Formula | C26H36N2O7 |
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| Molecular Weight | 488.58 g/mol |
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| Exact Mass | 488.25 |
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| IUPAC Name | dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate |
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| SMILES | COC(=O)/C=C(/CCCCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC |
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| InChI | InChI=1S/C26H36N2O7/c1-26(2,3)35-25(32)28-16-14-27(15-17-28)23(30)20-12-10-19(11-13-20)8-6-7-9-21(24(31)34-5)18-22(29)33-4/h10-13,18H,6-9,14-17H2,1-5H3/b21-18- |
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| InChIKey | ZYLSUSLMWCKJGC-UZYVYHOESA-N |
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| XLogP | 3.36 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.58 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate (CID 174673224) is dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate is COC(=O)/C=C(/CCCCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?
The InChIKey is ZYLSUSLMWCKJGC-UZYVYHOESA-N. The full InChI is InChI=1S/C26H36N2O7/c1-26(2,3)35-25(32)28-16-14-27(15-17-28)23(30)20-12-10-19(11-13-20)8-6-7-9-21(24(31)34-5)18-22(29)33-4/h10-13,18H,6-9,14-17H2,1-5H3/b21-18-.
What are the key properties of dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate?
dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate has a molecular weight of 488.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]butyl]but-2-enedioate is sourced from PubChem (CID 174673224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).