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24126-98-5 molecular structure
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1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one

ChemBase ID: 61306
Molecular Formular: C16H16O5
Molecular Mass: 288.29524
Monoisotopic Mass: 288.09977361
SMILES and InChIs

SMILES:
c1(C(=O)Cc2cc(c(cc2)OC)OC)c(cc(cc1)O)O
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)c1ccc(cc1O)O
InChI:
InChI=1S/C16H16O5/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-5-4-11(17)9-14(12)19/h3-6,8-9,17,19H,7H2,1-2H3
InChIKey:
LRXMMYWDVBYTPO-UHFFFAOYSA-N

Cite this record

CBID:61306 http://www.chembase.cn/molecule-61306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone
Synonyms
1-(2,4-dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone
1-(2,4-Dihydroxyphenyl)-2-(3,4-dimethoxyphenyl)-ethanone
CAS Number
24126-98-5
MDL Number
MFCD00597841
PubChem SID
162027047
PubChem CID
689038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 689038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.874374  H Acceptors
H Donor LogD (pH = 5.5) 3.0909424 
LogD (pH = 7.4) 2.9680936  Log P 3.09276 
Molar Refractivity 78.0709 cm3 Polarizability 29.917088 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.836 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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