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164256044 molecular structure
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3-(2-ethoxyphenoxy)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one

ChemBase ID: 200134
Molecular Formular: C21H20O5
Molecular Mass: 352.3805
Monoisotopic Mass: 352.13107374
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)Oc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=C)C
InChI:
InChI=1S/C21H20O5/c1-4-23-17-7-5-6-8-18(17)26-20-13-25-19-11-15(24-12-14(2)3)9-10-16(19)21(20)22/h5-11,13H,2,4,12H2,1,3H3
InChIKey:
MOANKCDTEMCXNJ-UHFFFAOYSA-N

Cite this record

CBID:200134 http://www.chembase.cn/molecule-200134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-ethoxyphenoxy)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
IUPAC Traditional name
3-(2-ethoxyphenoxy)-7-[(2-methylprop-2-en-1-yl)oxy]chromen-4-one
PubChem SID
164256044
PubChem CID
984812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 984812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.242585  LogD (pH = 7.4) 4.242585 
Log P 4.242585  Molar Refractivity 98.6351 cm3
Polarizability 38.034245 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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