About [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate (PubChem CID 71967292) has the molecular formula C37H40F3NO5
and a molecular weight of 635.72 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate.
Molecular Properties
| Compound Name | [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate |
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| PubChem CID | 71967292 |
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| Molecular Formula | C37H40F3NO5 |
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| Molecular Weight | 635.72 g/mol |
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| Exact Mass | 635.29 |
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| IUPAC Name | [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate |
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| SMILES | CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccccc4)ccc3c2=O)cc1 |
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| InChI | InChI=1S/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3 |
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| InChIKey | OYPDKRAZELTQSW-UHFFFAOYSA-N |
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| XLogP | 9.29 |
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| TPSA | 68.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.72 |
| LogP ≤ 5 | 9.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate?
The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate (CID 71967292) is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate?
The InChIKey is OYPDKRAZELTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3.
What are the key properties of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate?
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate has a molecular weight of 635.72 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 71967292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).