About 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one
7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 162580674) has the molecular formula C33H34F3NO4
and a molecular weight of 565.63 g/mol. Its IUPAC name is 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one.
Molecular Properties
| Compound Name | 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one |
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| PubChem CID | 162580674 |
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| Molecular Formula | C33H34F3NO4 |
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| Molecular Weight | 565.63 g/mol |
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| Exact Mass | 565.24 |
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| IUPAC Name | 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one |
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| SMILES | CC(O)c1cc2c(Cc3ccc(CCCCN4CCCC4)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cc1O |
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| InChI | InChI=1S/C33H34F3NO4/c1-21(38)26-19-27-28(18-23-9-7-22(8-10-23)6-2-3-15-37-16-4-5-17-37)31(32(40)41-30(27)20-29(26)39)24-11-13-25(14-12-24)33(34,35)36/h7-14,19-21,38-39H,2-6,15-18H2,1H3 |
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| InChIKey | VAVBJWHKYDJGPS-UHFFFAOYSA-N |
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| XLogP | 7.25 |
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| TPSA | 73.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.63 |
| LogP ≤ 5 | 7.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one (CID 162580674) is 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one is CC(O)c1cc2c(Cc3ccc(CCCCN4CCCC4)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cc1O.
What is the InChIKey of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is VAVBJWHKYDJGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO4/c1-21(38)26-19-27-28(18-23-9-7-22(8-10-23)6-2-3-15-37-16-4-5-17-37)31(32(40)41-30(27)20-29(26)39)24-11-13-25(14-12-24)33(34,35)36/h7-14,19-21,38-39H,2-6,15-18H2,1H3.
What are the key properties of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 565.63 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(4-pyrrolidin-1-ylbutyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 162580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).