[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate

C20H24BrNO5 — CID 91603326

IUPAC[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(O[C@H](COCC)c2cccc(Br)n2)cc1C
InChIInChI=1S/C20H24BrNO5/c1-4-7-20(23)27-26-17-11-10-15(12-14(17)3)25-18(13-24-5-2)16-8-6-9-19(21)22-16/h6,8-12,18H,4-5,7,13H2,1-3H3/t18-/m1/s1
InChIKeyUJXIEDVQIJISSM-GOSISDBHSA-N
MW438.32 g/mol
LogP4.95
Rot. Bonds10

About [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate

[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate (PubChem CID 91603326) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate.

Molecular Properties

Compound Name[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate
PubChem CID91603326
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(O[C@H](COCC)c2cccc(Br)n2)cc1C
InChIInChI=1S/C20H24BrNO5/c1-4-7-20(23)27-26-17-11-10-15(12-14(17)3)25-18(13-24-5-2)16-8-6-9-19(21)22-16/h6,8-12,18H,4-5,7,13H2,1-3H3/t18-/m1/s1
InChIKeyUJXIEDVQIJISSM-GOSISDBHSA-N
XLogP4.95
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate?
The IUPAC name of [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate (CID 91603326) is [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate.
What is the SMILES notation for [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate?
The canonical SMILES for [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate is CCCC(=O)OOc1ccc(O[C@H](COCC)c2cccc(Br)n2)cc1C.
What is the InChIKey of [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate?
The InChIKey is UJXIEDVQIJISSM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-4-7-20(23)27-26-17-11-10-15(12-14(17)3)25-18(13-24-5-2)16-8-6-9-19(21)22-16/h6,8-12,18H,4-5,7,13H2,1-3H3/t18-/m1/s1.
What are the key properties of [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate?
[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate has a molecular weight of 438.32 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate is sourced from PubChem (CID 91603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).