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MFCD00832368 molecular structure
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3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one

ChemBase ID: 85231
Molecular Formular: C20H15Cl2NO3
Molecular Mass: 388.244
Monoisotopic Mass: 387.04289871
SMILES and InChIs

SMILES:
n1(c2ccccc2)c(=O)c(c(c(c1c1ccccc1)C)O)C(=O)C(Cl)Cl
Canonical SMILES:
ClC(C(=O)c1c(O)c(C)c(n(c1=O)c1ccccc1)c1ccccc1)Cl
InChI:
InChI=1S/C20H15Cl2NO3/c1-12-16(13-8-4-2-5-9-13)23(14-10-6-3-7-11-14)20(26)15(17(12)24)18(25)19(21)22/h2-11,19,24H,1H3
InChIKey:
JDVXJDBMTYJVHM-UHFFFAOYSA-N

Cite this record

CBID:85231 http://www.chembase.cn/molecule-85231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
Synonyms
3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one
MDL Number
MFCD00832368
PubChem SID
162072347
PubChem CID
54705697

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR28204 external link Add to cart Please log in.
Data Source Data ID
PubChem 54705697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8535047  H Acceptors
H Donor LogD (pH = 5.5) 4.0799036 
LogD (pH = 7.4) 2.6849716  Log P 4.2391458 
Molar Refractivity 104.1782 cm3 Polarizability 39.072933 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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