1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole

C13H14BrClN2O — CID 2923201

IUPAC1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole
SMILESClc1ccc(OCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c14-12-9-11(15)3-4-13(12)18-8-2-1-6-17-7-5-16-10-17/h3-5,7,9-10H,1-2,6,8H2
InChIKeyZLRKVOSYYQFLFU-UHFFFAOYSA-N
MW329.62 g/mol
LogP4.16
Rot. Bonds6

About 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole

1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole (PubChem CID 2923201) has the molecular formula C13H14BrClN2O and a molecular weight of 329.62 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole.

Molecular Properties

Compound Name1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole
PubChem CID2923201
Molecular FormulaC13H14BrClN2O
Molecular Weight329.62 g/mol
Exact Mass328.00
IUPAC Name1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole
SMILESClc1ccc(OCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c14-12-9-11(15)3-4-13(12)18-8-2-1-6-17-7-5-16-10-17/h3-5,7,9-10H,1-2,6,8H2
InChIKeyZLRKVOSYYQFLFU-UHFFFAOYSA-N
XLogP4.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole?
The IUPAC name of 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole (CID 2923201) is 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole.
What is the SMILES notation for 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole?
The canonical SMILES for 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole is Clc1ccc(OCCCCn2ccnc2)c(Br)c1.
What is the InChIKey of 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole?
The InChIKey is ZLRKVOSYYQFLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c14-12-9-11(15)3-4-13(12)18-8-2-1-6-17-7-5-16-10-17/h3-5,7,9-10H,1-2,6,8H2.
What are the key properties of 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole?
1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole has a molecular weight of 329.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-chlorophenoxy)butyl]imidazole is sourced from PubChem (CID 2923201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).