About 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one
8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one (PubChem CID 16746285) has the molecular formula C38H41N3O4
and a molecular weight of 603.76 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one.
Molecular Properties
| Compound Name | 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one |
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| PubChem CID | 16746285 |
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| Molecular Formula | C38H41N3O4 |
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| Molecular Weight | 603.76 g/mol |
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| Exact Mass | 603.31 |
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| IUPAC Name | 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one |
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| SMILES | COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1 |
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| InChI | InChI=1S/C38H41N3O4/c1-39(2)29-17-15-28(16-18-29)31(19-20-40-21-23-41(24-22-40)30-13-9-6-10-14-30)36-33(43-3)26-34(44-4)37-32(25-35(42)45-38(36)37)27-11-7-5-8-12-27/h5-18,25-26,31H,19-24H2,1-4H3 |
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| InChIKey | KOKPKPUDWNASTD-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 58.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.76 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one (CID 16746285) is 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one is COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
The InChIKey is KOKPKPUDWNASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-39(2)29-17-15-28(16-18-29)31(19-20-40-21-23-41(24-22-40)30-13-9-6-10-14-30)36-33(43-3)26-34(44-4)37-32(25-35(42)45-38(36)37)27-11-7-5-8-12-27/h5-18,25-26,31H,19-24H2,1-4H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one has a molecular weight of 603.76 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one is sourced from PubChem (CID 16746285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).