About (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid
(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid (PubChem CID 5471048) has the molecular formula C32H33N3O8
and a molecular weight of 587.63 g/mol. Its IUPAC name is (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid.
Molecular Properties
| Compound Name | (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid |
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| PubChem CID | 5471048 |
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| Molecular Formula | C32H33N3O8 |
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| Molecular Weight | 587.63 g/mol |
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| Exact Mass | 587.23 |
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| IUPAC Name | (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid |
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| SMILES | O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C28H29N3O4.C4H4O4/c32-27(15-14-23-8-7-13-26(22-23)31(33)34)30-18-16-29(17-19-30)20-21-35-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25;5-3(6)1-2-4(7)8/h1-15,22,28H,16-21H2;1-2H,(H,5,6)(H,7,8)/b15-14+;2-1- |
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| InChIKey | LGFNFMBOXAAHLV-YJBXQRLDSA-N |
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| XLogP | 4.27 |
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| TPSA | 150.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.63 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid?
The IUPAC name of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid (CID 5471048) is (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid?
The canonical SMILES for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid?
The InChIKey is LGFNFMBOXAAHLV-YJBXQRLDSA-N. The full InChI is InChI=1S/C28H29N3O4.C4H4O4/c32-27(15-14-23-8-7-13-26(22-23)31(33)34)30-18-16-29(17-19-30)20-21-35-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25;5-3(6)1-2-4(7)8/h1-15,22,28H,16-21H2;1-2H,(H,5,6)(H,7,8)/b15-14+;2-1-.
What are the key properties of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid?
(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid has a molecular weight of 587.63 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 5471048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).