About 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (PubChem CID 10231776) has the molecular formula C34H32F3NO4
and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.
Molecular Properties
| Compound Name | 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol |
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| PubChem CID | 10231776 |
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| Molecular Formula | C34H32F3NO4 |
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| Molecular Weight | 575.63 g/mol |
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| Exact Mass | 575.23 |
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| IUPAC Name | 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol |
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| SMILES | CN(CCCc1ccccc1)CCOc1ccc(C2Oc3cc(O)ccc3C(C(F)(F)F)=C2c2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C34H32F3NO4/c1-38(19-5-8-23-6-3-2-4-7-23)20-21-41-28-16-11-25(12-17-28)33-31(24-9-13-26(39)14-10-24)32(34(35,36)37)29-18-15-27(40)22-30(29)42-33/h2-4,6-7,9-18,22,33,39-40H,5,8,19-21H2,1H3 |
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| InChIKey | RZKSXLMOPINDTH-UHFFFAOYSA-N |
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| XLogP | 7.65 |
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| TPSA | 62.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.63 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (CID 10231776) is 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is CN(CCCc1ccccc1)CCOc1ccc(C2Oc3cc(O)ccc3C(C(F)(F)F)=C2c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The InChIKey is RZKSXLMOPINDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NO4/c1-38(19-5-8-23-6-3-2-4-7-23)20-21-41-28-16-11-25(12-17-28)33-31(24-9-13-26(39)14-10-24)32(34(35,36)37)29-18-15-27(40)22-30(29)42-33/h2-4,6-7,9-18,22,33,39-40H,5,8,19-21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol has a molecular weight of 575.63 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[4-[2-[methyl(3-phenylpropyl)amino]ethoxy]phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is sourced from PubChem (CID 10231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).