ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate

C21H18BrCl2FN2O2 — CID 66796747

IUPACethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H18BrCl2FN2O2/c1-4-29-19(28)16-11-27(17-9-8-12(22)10-15(17)25)20(26-16)21(2,3)18-13(23)6-5-7-14(18)24/h5-11H,4H2,1-3H3
InChIKeyQOFKYOYYAMHVLA-UHFFFAOYSA-N
MW500.20 g/mol
LogP6.58
Rot. Bonds5

About ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate

ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate (PubChem CID 66796747) has the molecular formula C21H18BrCl2FN2O2 and a molecular weight of 500.20 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate
PubChem CID66796747
Molecular FormulaC21H18BrCl2FN2O2
Molecular Weight500.20 g/mol
Exact Mass497.99
IUPAC Nameethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H18BrCl2FN2O2/c1-4-29-19(28)16-11-27(17-9-8-12(22)10-15(17)25)20(26-16)21(2,3)18-13(23)6-5-7-14(18)24/h5-11H,4H2,1-3H3
InChIKeyQOFKYOYYAMHVLA-UHFFFAOYSA-N
XLogP6.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.20
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate with MolForge

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-(4-methyl-1,3-dioxetan-2-yl)imidazole
CID 66806092
1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-4-ethylimidazole;3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazol-5-ol;bis(carbon dioxide)
CID 159274581
3-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]-5-ethyl-4H-imidazole-5-carboperoxoic acid
CID 91046135
ethyl 1-(3-chlorophenyl)-2-(2-fluorophenyl)imidazole-4-carboxylate
CID 67032137
ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
CID 146286758
ethyl 1-phenyl-2-(trifluoromethyl)imidazole-4-carboxylate
CID 170628931
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 8-bromo-5-chloro-6-(3-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372681
ethyl 6-chloroimidazo[1,2-a]quinoline-2-carboxylate
CID 12763984
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate (CID 66796747) is ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Br)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1.
What is the InChIKey of ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate?
The InChIKey is QOFKYOYYAMHVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2FN2O2/c1-4-29-19(28)16-11-27(17-9-8-12(22)10-15(17)25)20(26-16)21(2,3)18-13(23)6-5-7-14(18)24/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate?
ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate has a molecular weight of 500.20 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 66796747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).