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153976-41-1 molecular structure
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3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one

ChemBase ID: 128336
Molecular Formular: C16H14O2
Molecular Mass: 238.28116
Monoisotopic Mass: 238.09937969
SMILES and InChIs

SMILES:
Cc1cccc(c1)C(=O)/C=C/c1cc(ccc1)O
Canonical SMILES:
Oc1cccc(c1)/C=C/C(=O)c1cccc(c1)C
InChI:
InChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)16(18)9-8-13-5-3-7-15(17)11-13/h2-11,17H,1H3
InChIKey:
GPJXEEMHEDUKIP-UHFFFAOYSA-N

Cite this record

CBID:128336 http://www.chembase.cn/molecule-128336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one
IUPAC Traditional name
methyl hydroxychalcone
Synonyms
MCHP
3'-Methyl-3-hydroxychalcone
Methyl hydroxychalcone
CAS Number
153976-41-1
PubChem SID
162222644
PubChem CID
6440383
Wikipedia Title
Methyl_hydroxychalcone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.405767  H Acceptors
H Donor LogD (pH = 5.5) 4.1001277 
LogD (pH = 7.4) 4.095942  Log P 4.1001816 
Molar Refractivity 73.8991 cm3 Polarizability 27.722212 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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