About (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid
(Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid (PubChem CID 23506265) has the molecular formula C26H23BrN2O7
and a molecular weight of 555.38 g/mol. Its IUPAC name is (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid.
Molecular Properties
| Compound Name | (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid |
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| PubChem CID | 23506265 |
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| Molecular Formula | C26H23BrN2O7 |
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| Molecular Weight | 555.38 g/mol |
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| Exact Mass | 554.07 |
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| IUPAC Name | (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid |
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| SMILES | CC(=O)Oc1cnccc1CCCOc1cc(/C(=C/C(=O)O)C(=O)O)cnc1Cc1cccc(Br)c1 |
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| InChI | InChI=1S/C26H23BrN2O7/c1-16(30)36-24-15-28-8-7-18(24)5-3-9-35-23-12-19(21(26(33)34)13-25(31)32)14-29-22(23)11-17-4-2-6-20(27)10-17/h2,4,6-8,10,12-15H,3,5,9,11H2,1H3,(H,31,32)(H,33,34)/b21-13- |
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| InChIKey | UTHNDWZISGWRHD-BKUYFWCQSA-N |
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| XLogP | 4.32 |
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| TPSA | 135.91 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.38 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid (CID 23506265) is (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid is CC(=O)Oc1cnccc1CCCOc1cc(/C(=C/C(=O)O)C(=O)O)cnc1Cc1cccc(Br)c1.
What is the InChIKey of (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid?
The InChIKey is UTHNDWZISGWRHD-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23BrN2O7/c1-16(30)36-24-15-28-8-7-18(24)5-3-9-35-23-12-19(21(26(33)34)13-25(31)32)14-29-22(23)11-17-4-2-6-20(27)10-17/h2,4,6-8,10,12-15H,3,5,9,11H2,1H3,(H,31,32)(H,33,34)/b21-13-.
What are the key properties of (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid?
(Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid has a molecular weight of 555.38 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-[3-(3-acetyloxy-4-pyridinyl)propoxy]-6-[(3-bromophenyl)methyl]-3-pyridinyl]but-2-enedioic acid is sourced from PubChem (CID 23506265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).