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164251509 molecular structure
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ethyl 3-{7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

ChemBase ID: 195599
Molecular Formular: C23H22BrFO5
Molecular Mass: 477.3201832
Monoisotopic Mass: 476.06346402
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)Br
InChI:
InChI=1S/C23H22BrFO5/c1-4-28-21(26)10-8-18-13(2)17-7-9-20(14(3)22(17)30-23(18)27)29-12-15-5-6-16(24)11-19(15)25/h5-7,9,11H,4,8,10,12H2,1-3H3
InChIKey:
CTDHONQXQVVWRJ-UHFFFAOYSA-N

Cite this record

CBID:195599 http://www.chembase.cn/molecule-195599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-{7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
IUPAC Traditional name
ethyl 3-{7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate
PubChem SID
164251509
PubChem CID
1798989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1798989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.54158  LogD (pH = 7.4) 5.54158 
Log P 5.54158  Molar Refractivity 114.529 cm3
Polarizability 43.903202 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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