1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole

C24H28BrClN2O2 — CID 145119577

About 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole

1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole (PubChem CID 145119577) has the molecular formula C24H28BrClN2O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole
• PubChem CID: 145119577
• Molecular Formula: C24H28BrClN2O2
• Molecular Weight: 491.86 g/mol
• Exact Mass: 490.10
• IUPAC Name: 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole
• SMILES: CC(C)(c1ccc(OCCCn2ccnc2)cc1)c1ccc(OCCCCl)c(Br)c1
• InChI: InChI=1S/C24H28BrClN2O2/c1-24(2,20-7-10-23(22(25)17-20)30-15-3-11-26)19-5-8-21(9-6-19)29-16-4-13-28-14-12-27-18-28/h5-10,12,14,17-18H,3-4,11,13,15-16H2,1-2H3
• InChIKey: MVOIOXKRVKEWJH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole?

The IUPAC name of 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole (CID 145119577) is 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole.

What is the SMILES notation for 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole?

The canonical SMILES for 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole is CC(C)(c1ccc(OCCCn2ccnc2)cc1)c1ccc(OCCCCl)c(Br)c1.

What is the InChIKey of 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole?

The InChIKey is MVOIOXKRVKEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN2O2/c1-24(2,20-7-10-23(22(25)17-20)30-15-3-11-26)19-5-8-21(9-6-19)29-16-4-13-28-14-12-27-18-28/h5-10,12,14,17-18H,3-4,11,13,15-16H2,1-2H3.

What are the key properties of 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole?

1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole has a molecular weight of 491.86 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole is sourced from PubChem (CID 145119577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).