About 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (PubChem CID 54579124) has the molecular formula C47H45NO8
and a molecular weight of 751.88 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.
Molecular Properties
| Compound Name | 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| PubChem CID | 54579124 |
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| Molecular Formula | C47H45NO8 |
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| Molecular Weight | 751.88 g/mol |
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| Exact Mass | 751.31 |
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| IUPAC Name | 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one |
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| SMILES | O=c1cc(-c2ccc(OCCOCCN(CCCc3ccccc3)CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12 |
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| InChI | InChI=1S/C47H45NO8/c49-42-33-46(55-44-14-6-4-12-40(42)44)36-16-20-38(21-17-36)53-31-29-51-27-25-48(24-8-11-35-9-2-1-3-10-35)26-28-52-30-32-54-39-22-18-37(19-23-39)47-34-43(50)41-13-5-7-15-45(41)56-47/h1-7,9-10,12-23,33-34H,8,11,24-32H2 |
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| InChIKey | VFCZLZDVMXWVIQ-UHFFFAOYSA-N |
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| XLogP | 8.66 |
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| TPSA | 100.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.88 |
| LogP ≤ 5 | 8.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one (CID 54579124) is 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is O=c1cc(-c2ccc(OCCOCCN(CCCc3ccccc3)CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
The InChIKey is VFCZLZDVMXWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45NO8/c49-42-33-46(55-44-14-6-4-12-40(42)44)36-16-20-38(21-17-36)53-31-29-51-27-25-48(24-8-11-35-9-2-1-3-10-35)26-28-52-30-32-54-39-22-18-37(19-23-39)47-34-43(50)41-13-5-7-15-45(41)56-47/h1-7,9-10,12-23,33-34H,8,11,24-32H2.
What are the key properties of 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one?
2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one has a molecular weight of 751.88 g/mol, XLogP of 8.66, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(3-phenylpropyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one is sourced from PubChem (CID 54579124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).