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(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
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ChemBase ID:
306383
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Molecular Formular:
C19H20O3
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Molecular Mass:
296.3603
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Monoisotopic Mass:
296.1412445
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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
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Cite this record
CBID:306383 http://www.chembase.cn/molecule-306383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
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IUPAC Traditional name
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(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one
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Synonyms
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1,7-Bis(4-hydroxyphenyl)hept-6-en-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.221144
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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4.6667995
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LogD (pH = 7.4)
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4.6603885
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Log P
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4.666882
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Molar Refractivity
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89.121 cm3
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Polarizability
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33.93435 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent