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164256487 molecular structure
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2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-phenyl-4H-chromen-4-one

ChemBase ID: 200577
Molecular Formular: C21H20O3
Molecular Mass: 320.3817
Monoisotopic Mass: 320.1412445
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)c1ccccc1
Canonical SMILES:
CC(=CCOc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)C
InChI:
InChI=1S/C21H20O3/c1-14(2)11-12-23-17-9-10-18-19(13-17)24-15(3)20(21(18)22)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
InChIKey:
YQAMSUSKOGBUDS-UHFFFAOYSA-N

Cite this record

CBID:200577 http://www.chembase.cn/molecule-200577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-phenyl-4H-chromen-4-one
IUPAC Traditional name
2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-phenylchromen-4-one
PubChem SID
164256487
PubChem CID
908552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 908552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.743216  LogD (pH = 7.4) 4.743216 
Log P 4.743216  Molar Refractivity 97.1407 cm3
Polarizability 36.767025 Å3 Polar Surface Area 35.53 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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