About bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate (PubChem CID 88618409) has the molecular formula C52H46N2O10S2
and a molecular weight of 923.08 g/mol. Its IUPAC name is bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate |
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| PubChem CID | 88618409 |
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| Molecular Formula | C52H46N2O10S2 |
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| Molecular Weight | 923.08 g/mol |
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| Exact Mass | 922.26 |
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| IUPAC Name | bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate |
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| SMILES | O=C(/C=C\C(=O)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
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| InChI | InChI=1S/C52H46N2O10S2/c55-45-29-47(35-9-3-1-4-10-35)63-49-27-37(15-17-43(45)49)59-33-39(31-53-23-21-41-13-7-25-65-41)61-51(57)19-20-52(58)62-40(32-54-24-22-42-14-8-26-66-42)34-60-38-16-18-44-46(56)30-48(64-50(44)28-38)36-11-5-2-6-12-36/h1-20,25-30,39-40,53-54H,21-24,31-34H2/b20-19- |
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| InChIKey | KZNKWUAQXUHKFV-VXPUYCOJSA-N |
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| XLogP | 8.86 |
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| TPSA | 155.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 923.08 |
| LogP ≤ 5 | 8.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
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 bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate (CID 88618409) is bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(CNCCc1cccs1)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1.
What is the InChIKey of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?
The InChIKey is KZNKWUAQXUHKFV-VXPUYCOJSA-N. The full InChI is InChI=1S/C52H46N2O10S2/c55-45-29-47(35-9-3-1-4-10-35)63-49-27-37(15-17-43(45)49)59-33-39(31-53-23-21-41-13-7-25-65-41)61-51(57)19-20-52(58)62-40(32-54-24-22-42-14-8-26-66-42)34-60-38-16-18-44-46(56)30-48(64-50(44)28-38)36-11-5-2-6-12-36/h1-20,25-30,39-40,53-54H,21-24,31-34H2/b20-19-.
What are the key properties of bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate?
bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate has a molecular weight of 923.08 g/mol, XLogP of 8.86, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 88618409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).