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307546-52-7 molecular structure
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4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

ChemBase ID: 311468
Molecular Formular: C16H18O4
Molecular Mass: 274.31172
Monoisotopic Mass: 274.12050906
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)C)C)C)CC
Canonical SMILES:
CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)C)C
InChI:
InChI=1S/C16H18O4/c1-5-12-8-15(18)20-14-7-9(2)6-13(16(12)14)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3
InChIKey:
WBHWJTKSRIWMKN-UHFFFAOYSA-N

Cite this record

CBID:311468 http://www.chembase.cn/molecule-311468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
IUPAC Traditional name
4-ethyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]chromen-2-one
Synonyms
4-ethyl-7-methyl-5-(1-methyl-2-oxopropoxy)-2H-chromen-2-one
CAS Number
307546-52-7
MDL Number
MFCD02058389

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2594461  LogD (pH = 7.4) 3.2594461 
Log P 3.2594461  Molar Refractivity 76.0656 cm3
Polarizability 29.265375 Å3 Polar Surface Area 52.6 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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