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110064-50-1 molecular structure
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(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 305564
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O)O
Canonical SMILES:
Oc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O
InChI:
InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+
InChIKey:
CWFKSHWAQPOKQP-YRNVUSSQSA-N

Cite this record

CBID:305564 http://www.chembase.cn/molecule-305564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]-2H-1-benzopyran-4-one
Synonyms
7-Hydroxy-3-(4- hydroxybenzylidene)chroman-4-one
CAS Number
110064-50-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02109
Data Source Data ID Price
BioBioPha
BBP02109 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.835591  H Acceptors
H Donor LogD (pH = 5.5) 2.756892 
LogD (pH = 7.4) 2.6214366  Log P 2.75888 
Molar Refractivity 75.1725 cm3 Polarizability 28.326996 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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