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MFCD04039100 molecular structure
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1-[3-(2-methoxyphenyl)phenyl]ethan-1-one

ChemBase ID: 91668
Molecular Formular: C15H14O2
Molecular Mass: 226.27046
Monoisotopic Mass: 226.09937969
SMILES and InChIs

SMILES:
O(c1ccccc1c1cc(ccc1)C(=O)C)C
Canonical SMILES:
COc1ccccc1c1cccc(c1)C(=O)C
InChI:
InChI=1S/C15H14O2/c1-11(16)12-6-5-7-13(10-12)14-8-3-4-9-15(14)17-2/h3-10H,1-2H3
InChIKey:
IJIOWCSKLNVBAX-UHFFFAOYSA-N

Cite this record

CBID:91668 http://www.chembase.cn/molecule-91668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(2-methoxyphenyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-(2-methoxyphenyl)phenyl]ethanone
Synonyms
1-(2'-Methoxy[1,1'-biphenyl]-3-yl)ethanone
MDL Number
MFCD04039100
PubChem SID
162078367
PubChem CID
4362529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7469 external link Add to cart Please log in.
Data Source Data ID
PubChem 4362529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.017082  H Acceptors
H Donor LogD (pH = 5.5) 3.0204475 
LogD (pH = 7.4) 3.0204475  Log P 3.0204475 
Molar Refractivity 68.0602 cm3 Polarizability 27.597586 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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