methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate

C18H13BrClFN2O3 — CID 139478791

IUPACmethyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nc(Oc2cccc(F)c2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClFN2O3/c1-25-17(24)15-16(19)22-18(26-14-4-2-3-13(21)9-14)23(15)10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3
InChIKeyFTDAEUIUFRCHHN-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.07
Rot. Bonds5

About methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate

methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate (PubChem CID 139478791) has the molecular formula C18H13BrClFN2O3 and a molecular weight of 439.67 g/mol. Its IUPAC name is methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate
PubChem CID139478791
Molecular FormulaC18H13BrClFN2O3
Molecular Weight439.67 g/mol
Exact Mass437.98
IUPAC Namemethyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nc(Oc2cccc(F)c2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClFN2O3/c1-25-17(24)15-16(19)22-18(26-14-4-2-3-13(21)9-14)23(15)10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3
InChIKeyFTDAEUIUFRCHHN-UHFFFAOYSA-N
XLogP5.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[5-bromo-3-[(4-chlorophenyl)methyl]-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbonyl]-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]acetate
CID 139468202
N-butyl-3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 130445796
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
CID 15678784
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
CID 146173969
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111876
3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111945
3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde
CID 129112600
methyl 4-chloro-2-(3-fluorophenoxy)-1,3-thiazole-5-carboxylate
CID 54915221
3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide
CID 129112811
N-[1-[3-[(4-chlorophenyl)methyl]-5-methyl-2-(3-methylphenoxy)imidazol-4-yl]ethenyl]-N-methylpropan-1-amine
CID 130445800
3-[(4-chlorophenyl)methyl]-N-formyl-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-[3-(trifluoromethyl)phenoxy]imidazole-4-carboxamide
CID 148878189
dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 177492677

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate (CID 139478791) is methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate is COC(=O)c1c(Br)nc(Oc2cccc(F)c2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate?
The InChIKey is FTDAEUIUFRCHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN2O3/c1-25-17(24)15-16(19)22-18(26-14-4-2-3-13(21)9-14)23(15)10-11-5-7-12(20)8-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate?
methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate has a molecular weight of 439.67 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[(4-chlorophenyl)methyl]-2-(3-fluorophenoxy)imidazole-4-carboxylate is sourced from PubChem (CID 139478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).