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314742-55-7 molecular structure
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4-ethyl-7-methyl-5-(2-oxopropoxy)-2H-chromen-2-one

ChemBase ID: 59911
Molecular Formular: C15H16O4
Molecular Mass: 260.28514
Monoisotopic Mass: 260.10485899
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2OCC(=O)C)C)CC
Canonical SMILES:
CCc1cc(=O)oc2c1c(OCC(=O)C)cc(c2)C
InChI:
InChI=1S/C15H16O4/c1-4-11-7-14(17)19-13-6-9(2)5-12(15(11)13)18-8-10(3)16/h5-7H,4,8H2,1-3H3
InChIKey:
KQNCVNIFIPRSBQ-UHFFFAOYSA-N

Cite this record

CBID:59911 http://www.chembase.cn/molecule-59911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-7-methyl-5-(2-oxopropoxy)-2H-chromen-2-one
IUPAC Traditional name
4-ethyl-7-methyl-5-(2-oxopropoxy)chromen-2-one
Synonyms
4-Ethyl-7-methyl-5-(2-oxopropoxy)-2H-chromen-2-one
CAS Number
314742-55-7
MDL Number
MFCD02057050
PubChem SID
162064674
PubChem CID
933074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 933074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.275433  H Acceptors
H Donor LogD (pH = 5.5) 2.690682 
LogD (pH = 7.4) 2.690682  Log P 2.690682 
Molar Refractivity 71.5717 cm3 Polarizability 27.42758 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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