ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate

C16H16BrFN2O2 — CID 129080469

IUPACethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)c1ncc(-c2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C16H16BrFN2O2/c1-3-5-12(16(21)22-4-2)15-19-9-14(20-15)11-7-6-10(18)8-13(11)17/h3,6-9,12H,1,4-5H2,2H3,(H,19,20)
InChIKeyIMGMHUGQXFXGKP-UHFFFAOYSA-N
MW367.22 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate

ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate (PubChem CID 129080469) has the molecular formula C16H16BrFN2O2 and a molecular weight of 367.22 g/mol. Its IUPAC name is ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
PubChem CID129080469
Molecular FormulaC16H16BrFN2O2
Molecular Weight367.22 g/mol
Exact Mass366.04
IUPAC Nameethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)c1ncc(-c2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C16H16BrFN2O2/c1-3-5-12(16(21)22-4-2)15-19-9-14(20-15)11-7-6-10(18)8-13(11)17/h3,6-9,12H,1,4-5H2,2H3,(H,19,20)
InChIKeyIMGMHUGQXFXGKP-UHFFFAOYSA-N
XLogP4.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The IUPAC name of ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate (CID 129080469) is ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The canonical SMILES for ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate is C=CCC(C(=O)OCC)c1ncc(-c2ccc(F)cc2Br)[nH]1.
What is the InChIKey of ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The InChIKey is IMGMHUGQXFXGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2/c1-3-5-12(16(21)22-4-2)15-19-9-14(20-15)11-7-6-10(18)8-13(11)17/h3,6-9,12H,1,4-5H2,2H3,(H,19,20).
What are the key properties of ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate has a molecular weight of 367.22 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate is sourced from PubChem (CID 129080469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).