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164256754 molecular structure
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4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one

ChemBase ID: 200844
Molecular Formular: C19H13ClO3
Molecular Mass: 324.75772
Monoisotopic Mass: 324.05532196
SMILES and InChIs

SMILES:
c1(c2c3c(oc(=O)c2)cc(cc3)C)c(c2c(o1)ccc(c2)Cl)C
Canonical SMILES:
Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)Cl
InChI:
InChI=1S/C19H13ClO3/c1-10-3-5-13-15(9-18(21)22-17(13)7-10)19-11(2)14-8-12(20)4-6-16(14)23-19/h3-9H,1-2H3
InChIKey:
PSIQBBXCMAZYSE-UHFFFAOYSA-N

Cite this record

CBID:200844 http://www.chembase.cn/molecule-200844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one
IUPAC Traditional name
4-(5-chloro-3-methyl-1-benzofuran-2-yl)-7-methylchromen-2-one
PubChem SID
164256754
PubChem CID
908638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 908638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.92657  LogD (pH = 7.4) 4.92657 
Log P 4.92657  Molar Refractivity 98.7071 cm3
Polarizability 35.05068 Å3 Polar Surface Area 39.44 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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