1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole

C14H16BrClN2O — CID 3527053

IUPAC1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole
SMILESCc1cc(Cl)c(OCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C14H16BrClN2O/c1-11-8-12(15)14(13(16)9-11)19-7-3-2-5-18-6-4-17-10-18/h4,6,8-10H,2-3,5,7H2,1H3
InChIKeyCMIJOJVARSXIPV-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole

1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole (PubChem CID 3527053) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole.

Molecular Properties

Compound Name1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole
PubChem CID3527053
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole
SMILESCc1cc(Cl)c(OCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C14H16BrClN2O/c1-11-8-12(15)14(13(16)9-11)19-7-3-2-5-18-6-4-17-10-18/h4,6,8-10H,2-3,5,7H2,1H3
InChIKeyCMIJOJVARSXIPV-UHFFFAOYSA-N
XLogP4.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.47
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-6-chloro-4-methylphenoxy)butyl]imidazole?
The IUPAC name of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole (CID 3527053) is 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole.
What is the SMILES notation for 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole?
The canonical SMILES for 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole is Cc1cc(Cl)c(OCCCCn2ccnc2)c(Br)c1.
What is the InChIKey of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole?
The InChIKey is CMIJOJVARSXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-11-8-12(15)14(13(16)9-11)19-7-3-2-5-18-6-4-17-10-18/h4,6,8-10H,2-3,5,7H2,1H3.
What are the key properties of 1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole?
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]imidazole has a molecular weight of 343.65 g/mol, XLogP of 4.47, 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-6-chloro-4-methylphenoxy)butyl]imidazole is sourced from PubChem (CID 3527053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).