[1-[3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]-4-(trifluoromethyl)pyrrol-2-yl]-(4-propan-2-ylphenyl)methanone

C27H28F3NO4 — CID 91147620

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'}

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).