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425611-20-7 molecular structure
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4-bromo-N-(3,5-dimethoxyphenyl)benzamide

ChemBase ID: 300307
Molecular Formular: C15H14BrNO3
Molecular Mass: 336.18056
Monoisotopic Mass: 335.01570531
SMILES and InChIs

SMILES:
COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)Br
Canonical SMILES:
COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C15H14BrNO3/c1-19-13-7-12(8-14(9-13)20-2)17-15(18)10-3-5-11(16)6-4-10/h3-9H,1-2H3,(H,17,18)
InChIKey:
PMOWYLJCSTXHEK-UHFFFAOYSA-N

Cite this record

CBID:300307 http://www.chembase.cn/molecule-300307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-(3,5-dimethoxyphenyl)benzamide
IUPAC Traditional name
4-bromo-N-(3,5-dimethoxyphenyl)benzamide
Synonyms
4-Bromo-N-(3,5-dimethoxyphenyl)benzamide
CAS Number
425611-20-7
MDL Number
MFCD00751204

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.246464  H Acceptors
H Donor LogD (pH = 5.5) 3.5185406 
LogD (pH = 7.4) 3.5185401  Log P 3.5185406 
Molar Refractivity 82.1407 cm3 Polarizability 30.759249 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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