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164251413 molecular structure
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ethyl 3-{7-[(3-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

ChemBase ID: 195503
Molecular Formular: C23H23FO5
Molecular Mass: 398.4241232
Monoisotopic Mass: 398.15295206
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OCc1cc(F)ccc1)C)CCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)F
InChI:
InChI=1S/C23H23FO5/c1-4-27-21(25)11-9-19-14(2)18-8-10-20(15(3)22(18)29-23(19)26)28-13-16-6-5-7-17(24)12-16/h5-8,10,12H,4,9,11,13H2,1-3H3
InChIKey:
YJKSBPPWWYHUPB-UHFFFAOYSA-N

Cite this record

CBID:195503 http://www.chembase.cn/molecule-195503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-{7-[(3-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
IUPAC Traditional name
ethyl 3-{7-[(3-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate
PubChem SID
164251413
PubChem CID
1749090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7728276  LogD (pH = 7.4) 4.7728276 
Log P 4.7728276  Molar Refractivity 106.9062 cm3
Polarizability 41.064617 Å3 Polar Surface Area 61.83 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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INTERNET

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