ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate

C13H13BrN2O3 — CID 90286351

IUPACethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(Br)cc2)ncn1C
InChIInChI=1S/C13H13BrN2O3/c1-3-18-13(17)11-12(15-8-16(11)2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyNZSWEUHSBMTPGS-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.15
Rot. Bonds4

About ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate

ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate (PubChem CID 90286351) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
PubChem CID90286351
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(Br)cc2)ncn1C
InChIInChI=1S/C13H13BrN2O3/c1-3-18-13(17)11-12(15-8-16(11)2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyNZSWEUHSBMTPGS-UHFFFAOYSA-N
XLogP3.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(5-bromo-6-methyl-2-pyridinyl)-3-methylimidazole-4-carboxylate
CID 154637250
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
CID 114585754
ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
CID 165416767
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
ethane;ethyl 4-(4-bromophenyl)-1-methylimidazole-2-carboxylate
CID 143461220
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate (CID 90286351) is ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate is CCOC(=O)c1c(Oc2ccc(Br)cc2)ncn1C.
What is the InChIKey of ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate?
The InChIKey is NZSWEUHSBMTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-3-18-13(17)11-12(15-8-16(11)2)19-10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate?
ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 90286351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).