[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone

C17H14BrFO2 — CID 19043769

IUPAC[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C17H14BrFO2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13/h1-10H,11-12H2/b2-1+
InChIKeyXNIBQIYZBZEJLL-OWOJBTEDSA-N
MW349.20 g/mol
LogP4.39
Rot. Bonds6

About [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone

[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone (PubChem CID 19043769) has the molecular formula C17H14BrFO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
PubChem CID19043769
Molecular FormulaC17H14BrFO2
Molecular Weight349.20 g/mol
Exact Mass348.02
IUPAC Name[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(OC/C=C/CBr)cc1
InChIInChI=1S/C17H14BrFO2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13/h1-10H,11-12H2/b2-1+
InChIKeyXNIBQIYZBZEJLL-OWOJBTEDSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
CID 19761058
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
CID 54060885
N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
CID 53432096
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
CID 53406809
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
CID 70263560
2-[4-(4-fluorobenzoyl)phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 38906195
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
N,N-diethyl-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 78760744

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone (CID 19043769) is [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(OC/C=C/CBr)cc1.
What is the InChIKey of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is XNIBQIYZBZEJLL-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H14BrFO2/c18-11-1-2-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(19)8-4-13/h1-10H,11-12H2/b2-1+.
What are the key properties of [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone?
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 349.20 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 19043769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).