1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one

C17H15BrO2 — CID 123680970

IUPAC1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-16(19)14-7-3-12(4-8-14)13-5-9-15(10-6-13)17(20)11-18/h3-10H,2,11H2,1H3
InChIKeyWBAXUAWTFJVCCZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.52
Rot. Bonds5

About 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one

1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one (PubChem CID 123680970) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
PubChem CID123680970
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
InChIInChI=1S/C17H15BrO2/c1-2-16(19)14-7-3-12(4-8-14)13-5-9-15(10-6-13)17(20)11-18/h3-10H,2,11H2,1H3
InChIKeyWBAXUAWTFJVCCZ-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89115348
CID 89115348
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
1-[4-(2-bromophenyl)phenyl]propan-1-one
CID 115503571
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
CID 143457171
1-[4-[4-[amino(hydroxy)methyl]phenyl]phenyl]propan-1-one
CID 82541838
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
1-(4-aminophenyl)propan-1-one
CID 6270
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one (CID 123680970) is 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one is CCC(=O)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one?
The InChIKey is WBAXUAWTFJVCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-2-16(19)14-7-3-12(4-8-14)13-5-9-15(10-6-13)17(20)11-18/h3-10H,2,11H2,1H3.
What are the key properties of 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one?
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 123680970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).