About bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one
bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one (PubChem CID 6435739) has the molecular formula C32H38N2O11
and a molecular weight of 626.66 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one |
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| PubChem CID | 6435739 |
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| Molecular Formula | C32H38N2O11 |
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| Molecular Weight | 626.66 g/mol |
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| Exact Mass | 626.25 |
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| IUPAC Name | bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one |
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| SMILES | CC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCCCN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C24H30N2O3.2C4H4O4/c1-20(27)24(19-21-9-4-3-5-10-21)29-23-12-7-6-11-22(23)28-18-8-13-26-16-14-25(2)15-17-26;2*5-3(6)1-2-4(7)8/h3-7,9-12,19H,8,13-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b24-19-;2*2-1- |
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| InChIKey | MLHRFRWOUCPXFR-HXGLLMOZSA-N |
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| XLogP | 3.14 |
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| TPSA | 191.21 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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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 | 626.66 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', '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 bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The IUPAC name of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one (CID 6435739) is bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The canonical SMILES for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCCCN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The InChIKey is MLHRFRWOUCPXFR-HXGLLMOZSA-N. The full InChI is InChI=1S/C24H30N2O3.2C4H4O4/c1-20(27)24(19-21-9-4-3-5-10-21)29-23-12-7-6-11-22(23)28-18-8-13-26-16-14-25(2)15-17-26;2*5-3(6)1-2-4(7)8/h3-7,9-12,19H,8,13-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b24-19-;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one has a molecular weight of 626.66 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6435739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).