About bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid
bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (PubChem CID 6446526) has the molecular formula C31H38N2O12
and a molecular weight of 630.65 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.
Molecular Properties
| Compound Name | bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid |
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| PubChem CID | 6446526 |
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| Molecular Formula | C31H38N2O12 |
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| Molecular Weight | 630.65 g/mol |
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| Exact Mass | 630.24 |
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| IUPAC Name | bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid |
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| SMILES | COc1ccccc1C(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C23H30N2O4.2C4H4O4/c1-28-21-10-6-5-9-20(21)23(19-7-3-2-4-8-19)29-18-17-25-15-13-24(14-16-25)12-11-22(26)27;2*5-3(6)1-2-4(7)8/h2-10,23H,11-18H2,1H3,(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
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| InChIKey | MOUCGOKKPAIIHE-LVEZLNDCSA-N |
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| XLogP | 2.32 |
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| TPSA | 211.44 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 630.65 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid (CID 6446526) is bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is COc1ccccc1C(OCCN1CCN(CCC(=O)O)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is MOUCGOKKPAIIHE-LVEZLNDCSA-N. The full InChI is InChI=1S/C23H30N2O4.2C4H4O4/c1-28-21-10-6-5-9-20(21)23(19-7-3-2-4-8-19)29-18-17-25-15-13-24(14-16-25)12-11-22(26)27;2*5-3(6)1-2-4(7)8/h2-10,23H,11-18H2,1H3,(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid?
bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 630.65 g/mol, XLogP of 2.32, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-[4-[2-[(2-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 6446526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).