About [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone
[1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 91147620) has the molecular formula C27H28F3NO4
and a molecular weight of 487.52 g/mol. Its IUPAC name is [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone.
Molecular Properties
| Compound Name | [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone |
|---|
| PubChem CID | 91147620 |
|---|
| Molecular Formula | C27H28F3NO4 |
|---|
| Molecular Weight | 487.52 g/mol |
|---|
| Exact Mass | 487.20 |
|---|
| IUPAC Name | [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone |
|---|
| SMILES | CC(C)c1ccc(C(=O)c2cc(C(F)(F)F)cn2CC=Cc2cccc(O[C@@H](C)COO)c2)cc1 |
|---|
| InChI | InChI=1S/C27H28F3NO4/c1-18(2)21-9-11-22(12-10-21)26(32)25-15-23(27(28,29)30)16-31(25)13-5-7-20-6-4-8-24(14-20)35-19(3)17-34-33/h4-12,14-16,18-19,33H,13,17H2,1-3H3/t19-/m0/s1 |
|---|
| InChIKey | IHJSQDYKYCYZBU-IBGZPJMESA-N |
|---|
| XLogP | 6.83 |
|---|
| TPSA | 60.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 487.52 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Analyze [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone (CID 91147620) is [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)c2cc(C(F)(F)F)cn2CC=Cc2cccc(O[C@@H](C)COO)c2)cc1.
What is the InChIKey of [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is IHJSQDYKYCYZBU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-18(2)21-9-11-22(12-10-21)26(32)25-15-23(27(28,29)30)16-31(25)13-5-7-20-6-4-8-24(14-20)35-19(3)17-34-33/h4-12,14-16,18-19,33H,13,17H2,1-3H3/t19-/m0/s1.
What are the key properties of [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone?
[1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 487.52 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 91147620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).