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32274-69-4 molecular structure
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1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one

ChemBase ID: 83614
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1O)OC)/C=C/c1cccc(c1)O
Canonical SMILES:
COc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O
InChI:
InChI=1S/C16H14O4/c1-20-13-6-7-14(16(19)10-13)15(18)8-5-11-3-2-4-12(17)9-11/h2-10,17,19H,1H3
InChIKey:
REZLOMBHXVOHSX-UHFFFAOYSA-N

Cite this record

CBID:83614 http://www.chembase.cn/molecule-83614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
IUPAC Traditional name
1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
Synonyms
1-(2-Hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
trans-2',3-Dihydroxy-4'-methoxychalcone
CAS Number
32274-69-4
MDL Number
MFCD00100837
PubChem SID
162070731
PubChem CID
5709263

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR26424 external link Add to cart Please log in.
Data Source Data ID
PubChem 5709263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.083686  H Acceptors
H Donor LogD (pH = 5.5) 3.7744007 
LogD (pH = 7.4) 3.6937354  Log P 3.7755234 
Molar Refractivity 77.302 cm3 Polarizability 29.055515 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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