[4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

C24H24FNO4 — CID 58863604

About [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

[4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 58863604) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
• PubChem CID: 58863604
• Molecular Formula: C24H24FNO4
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.17
• IUPAC Name: [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)c2cc(F)cn2C/C=C/c2cccc(O[C@@H](C)COO)c2)cc1
• InChI: InChI=1S/C24H24FNO4/c1-17-8-10-20(11-9-17)24(27)23-14-21(25)15-26(23)12-4-6-19-5-3-7-22(13-19)30-18(2)16-29-28/h3-11,13-15,18,28H,12,16H2,1-2H3/b6-4+/t18-/m0/s1
• InChIKey: BSTKHTITAPKSEY-JXTAAOLFSA-N
• XLogP: 5.14
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	5.14
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 [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?

The IUPAC name of [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (CID 58863604) is [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc(F)cn2C/C=C/c2cccc(O[C@@H](C)COO)c2)cc1.

What is the InChIKey of [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?

The InChIKey is BSTKHTITAPKSEY-JXTAAOLFSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-17-8-10-20(11-9-17)24(27)23-14-21(25)15-26(23)12-4-6-19-5-3-7-22(13-19)30-18(2)16-29-28/h3-11,13-15,18,28H,12,16H2,1-2H3/b6-4+/t18-/m0/s1.

What are the key properties of [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?

[4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 409.46 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-1-[(E)-3-[3-[(2S)-1-hydroperoxypropan-2-yl]oxyphenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58863604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).