About 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one (PubChem CID 162676067) has the molecular formula C45H54N4O5
and a molecular weight of 730.95 g/mol. Its IUPAC name is 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one.
Molecular Properties
| Compound Name | 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one |
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| PubChem CID | 162676067 |
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| Molecular Formula | C45H54N4O5 |
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| Molecular Weight | 730.95 g/mol |
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| Exact Mass | 730.41 |
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| IUPAC Name | 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one |
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| SMILES | O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12 |
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| InChI | InChI=1S/C45H54N4O5/c50-42-31-40(53-30-10-8-20-47-23-27-49(28-24-47)34-37-13-5-2-6-14-37)32-43-44(42)45(51)41(35-54-43)38-15-17-39(18-16-38)52-29-9-7-19-46-21-25-48(26-22-46)33-36-11-3-1-4-12-36/h1-6,11-18,31-32,35,50H,7-10,19-30,33-34H2 |
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| InChIKey | UIHDOYWEDATPEW-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 81.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 730.95 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| 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 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The IUPAC name of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one (CID 162676067) is 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one.
What is the SMILES notation for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The canonical SMILES for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one is O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12.
What is the InChIKey of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
The InChIKey is UIHDOYWEDATPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O5/c50-42-31-40(53-30-10-8-20-47-23-27-49(28-24-47)34-37-13-5-2-6-14-37)32-43-44(42)45(51)41(35-54-43)38-15-17-39(18-16-38)52-29-9-7-19-46-21-25-48(26-22-46)33-36-11-3-1-4-12-36/h1-6,11-18,31-32,35,50H,7-10,19-30,33-34H2.
What are the key properties of 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one?
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one has a molecular weight of 730.95 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one is sourced from PubChem (CID 162676067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).