[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol

C26H25BrFN3O4 — CID 139970252

About [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol

[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol (PubChem CID 139970252) has the molecular formula C26H25BrFN3O4 and a molecular weight of 542.41 g/mol. Its IUPAC name is [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol
• PubChem CID: 139970252
• Molecular Formula: C26H25BrFN3O4
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.10
• IUPAC Name: [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol
• SMILES: Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1OCCCn1ccnc1CO
• InChI: InChI=1S/C26H25BrFN3O4/c1-18-13-22(6-7-24(18)33-12-2-10-31-11-9-29-25(31)15-32)34-16-21-17-35-26(30-21)8-4-19-3-5-20(27)14-23(19)28/h3-9,11,13-14,17,32H,2,10,12,15-16H2,1H3/b8-4+
• InChIKey: YGCRVUTWURWESM-XBXARRHUSA-N
• XLogP: 5.79
• TPSA: 82.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?

The IUPAC name of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol (CID 139970252) is [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol.

What is the SMILES notation for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?

The canonical SMILES for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol is Cc1cc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)ccc1OCCCn1ccnc1CO.

What is the InChIKey of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?

The InChIKey is YGCRVUTWURWESM-XBXARRHUSA-N. The full InChI is InChI=1S/C26H25BrFN3O4/c1-18-13-22(6-7-24(18)33-12-2-10-31-11-9-29-25(31)15-32)34-16-21-17-35-26(30-21)8-4-19-3-5-20(27)14-23(19)28/h3-9,11,13-14,17,32H,2,10,12,15-16H2,1H3/b8-4+.

What are the key properties of [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol?

[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol has a molecular weight of 542.41 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol is sourced from PubChem (CID 139970252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).