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1251830-57-5 molecular structure
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(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one

ChemBase ID: 306383
Molecular Formular: C19H20O3
Molecular Mass: 296.3603
Monoisotopic Mass: 296.1412445
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C/CCC(=O)CCc1ccc(cc1)O)O
Canonical SMILES:
O=C(CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O
InChI:
InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+
InChIKey:
PDFRZPRYDQDKCQ-HNQUOIGGSA-N

Cite this record

CBID:306383 http://www.chembase.cn/molecule-306383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
IUPAC Traditional name
(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
Synonyms
1,7-Bis(4-hydroxyphenyl)hept-6-en-3-one
CAS Number
1251830-57-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03216
Data Source Data ID Price
BioBioPha
BBP03216 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.221144  H Acceptors
H Donor LogD (pH = 5.5) 4.6667995 
LogD (pH = 7.4) 4.6603885  Log P 4.666882 
Molar Refractivity 89.121 cm3 Polarizability 33.93435 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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