ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate

C15H16BrClN2O3 — CID 162511952

IUPACethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(Cl)c2ccc(Br)c(OC)c2)[nH]1
InChIInChI=1S/C15H16BrClN2O3/c1-4-22-13(20)11-8-18-14(19-11)15(2,17)9-5-6-10(16)12(7-9)21-3/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyFOHODWQNEDEQOX-UHFFFAOYSA-N
MW387.66 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate

ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate (PubChem CID 162511952) has the molecular formula C15H16BrClN2O3 and a molecular weight of 387.66 g/mol. Its IUPAC name is ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate
PubChem CID162511952
Molecular FormulaC15H16BrClN2O3
Molecular Weight387.66 g/mol
Exact Mass386.00
IUPAC Nameethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(Cl)c2ccc(Br)c(OC)c2)[nH]1
InChIInChI=1S/C15H16BrClN2O3/c1-4-22-13(20)11-8-18-14(19-11)15(2,17)9-5-6-10(16)12(7-9)21-3/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyFOHODWQNEDEQOX-UHFFFAOYSA-N
XLogP3.86
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate (CID 162511952) is ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(C(C)(Cl)c2ccc(Br)c(OC)c2)[nH]1.
What is the InChIKey of ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate?
The InChIKey is FOHODWQNEDEQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2O3/c1-4-22-13(20)11-8-18-14(19-11)15(2,17)9-5-6-10(16)12(7-9)21-3/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate?
ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate has a molecular weight of 387.66 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-bromo-3-methoxyphenyl)-1-chloroethyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 162511952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).