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

C17H18BrFN2O2 — CID 166955361

IUPACpropyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCCC)c1ncc(-c2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C17H18BrFN2O2/c1-3-5-13(17(22)23-8-4-2)16-20-10-15(21-16)12-7-6-11(19)9-14(12)18/h3,6-7,9-10,13H,1,4-5,8H2,2H3,(H,20,21)
InChIKeySSNQWHINHCFMNL-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.59
Rot. Bonds7

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

propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate (PubChem CID 166955361) has the molecular formula C17H18BrFN2O2 and a molecular weight of 381.25 g/mol. Its IUPAC name is propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate.

Molecular Properties

Compound Namepropyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
PubChem CID166955361
Molecular FormulaC17H18BrFN2O2
Molecular Weight381.25 g/mol
Exact Mass380.05
IUPAC Namepropyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCCC)c1ncc(-c2ccc(F)cc2Br)[nH]1
InChIInChI=1S/C17H18BrFN2O2/c1-3-5-13(17(22)23-8-4-2)16-20-10-15(21-16)12-7-6-11(19)9-14(12)18/h3,6-7,9-10,13H,1,4-5,8H2,2H3,(H,20,21)
InChIKeySSNQWHINHCFMNL-UHFFFAOYSA-N
XLogP4.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.59
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 propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The IUPAC name of propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate (CID 166955361) is propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate.
What is the SMILES notation for propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The canonical SMILES for propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate is C=CCC(C(=O)OCCC)c1ncc(-c2ccc(F)cc2Br)[nH]1.
What is the InChIKey of propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
The InChIKey is SSNQWHINHCFMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O2/c1-3-5-13(17(22)23-8-4-2)16-20-10-15(21-16)12-7-6-11(19)9-14(12)18/h3,6-7,9-10,13H,1,4-5,8H2,2H3,(H,20,21).
What are the key properties of propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate?
propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate has a molecular weight of 381.25 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5-(2-bromo-4-fluorophenyl)-1H-imidazol-2-yl]pent-4-enoate is sourced from PubChem (CID 166955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).