ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate

C17H21BrN2O3 — CID 146286758

IUPACethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)cc2OC)c(CC(C)C)n1
InChIInChI=1S/C17H21BrN2O3/c1-5-23-17(21)13-10-20(16(19-13)8-11(2)3)14-7-6-12(18)9-15(14)22-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyIAAPULFJCWKTNI-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.02
Rot. Bonds6

About ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate

ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate (PubChem CID 146286758) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
PubChem CID146286758
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nameethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)cc2OC)c(CC(C)C)n1
InChIInChI=1S/C17H21BrN2O3/c1-5-23-17(21)13-10-20(16(19-13)8-11(2)3)14-7-6-12(18)9-15(14)22-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyIAAPULFJCWKTNI-UHFFFAOYSA-N
XLogP4.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]imidazole-4-carboxylic acid
CID 175791254
ethyl 1-(4-bromo-2-fluorophenyl)-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazole-4-carboxylate
CID 66796747
ethyl 5-amino-1-(2,4-dibromophenyl)-2-ethylimidazole-4-carboxylate
CID 63465967
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
CID 21266012
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-(5-bromo-2-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 129246909
ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate
CID 66933471
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate (CID 146286758) is ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Br)cc2OC)c(CC(C)C)n1.
What is the InChIKey of ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate?
The InChIKey is IAAPULFJCWKTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-5-23-17(21)13-10-20(16(19-13)8-11(2)3)14-7-6-12(18)9-15(14)22-4/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate?
ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate is sourced from PubChem (CID 146286758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).