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828911-76-8 molecular structure
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4-[(E)-2-{3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]-2-methoxyphenol

ChemBase ID: 63676
Molecular Formular: C27H24N2O4
Molecular Mass: 440.49046
Monoisotopic Mass: 440.17360726
SMILES and InChIs

SMILES:
C(=C\c1nn(c2ccccc2)c(/C=C/c2ccc(c(c2)OC)O)c1)/c1ccc(c(c1)OC)O
Canonical SMILES:
COc1cc(/C=C/c2cc(n(n2)c2ccccc2)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI:
InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+
InChIKey:
QUOCIDQIFWYHLB-QHKWOANTSA-N

Cite this record

CBID:63676 http://www.chembase.cn/molecule-63676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-{3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenyl-1H-pyrazol-5-yl}ethenyl]-2-methoxyphenol
IUPAC Traditional name
4-[(E)-2-{5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenylpyrazol-3-yl}ethenyl]-2-methoxyphenol
Synonyms
4,4'-(1E,1'E)-2,2'-(1-Phenyl-1H-pyrazole-3,5-diyl)-bis(ethene-2,1-diyl)bis(2-methoxyphenol)
CAS Number
828911-76-8
MDL Number
MFCD17019190
PubChem SID
162029415
PubChem CID
59608647

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 59608647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.636128  H Acceptors
H Donor LogD (pH = 5.5) 5.9698224 
LogD (pH = 7.4) 5.967433  Log P 5.9699354 
Molar Refractivity 131.6479 cm3 Polarizability 50.03424 Å3
Polar Surface Area 76.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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