4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one

C13H13BrN2O2 — CID 94321406

IUPAC4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C13H13BrN2O2/c14-11-3-1-4-12(9-11)18-8-2-5-13(17)16-7-6-15-10-16/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyGIEVAUZJGRKVTA-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.14
Rot. Bonds5

About 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one

4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one (PubChem CID 94321406) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
PubChem CID94321406
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C13H13BrN2O2/c14-11-3-1-4-12(9-11)18-8-2-5-13(17)16-7-6-15-10-16/h1,3-4,6-7,9-10H,2,5,8H2
InChIKeyGIEVAUZJGRKVTA-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-imidazol-1-yl-3-phenoxypropan-1-one
CID 82113731
3-(3-ethylphenoxy)-1-imidazol-1-ylpropan-1-one
CID 94265821
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-(3-ethoxyphenyl)-1-imidazol-1-ylpropan-1-one
CID 94265809
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
1-imidazol-1-yl-2-(3-methylphenoxy)ethanone
CID 82113730
3-(3-bromophenoxy)-N-(2-imidazol-1-ylphenyl)propanamide
CID 55912025
3-(4-ethoxyphenoxy)-1-imidazol-1-ylpropan-1-one
CID 94273200
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one
CID 54971804

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one?
The IUPAC name of 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one (CID 94321406) is 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one?
The canonical SMILES for 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one is O=C(CCCOc1cccc(Br)c1)n1ccnc1.
What is the InChIKey of 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one?
The InChIKey is GIEVAUZJGRKVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-11-3-1-4-12(9-11)18-8-2-5-13(17)16-7-6-15-10-16/h1,3-4,6-7,9-10H,2,5,8H2.
What are the key properties of 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one?
4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one has a molecular weight of 309.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 94321406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).