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537-42-8 molecular structure
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4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

ChemBase ID: 58448
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
c1c(cc(cc1OC)/C=C/c1ccc(cc1)O)OC
Canonical SMILES:
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC
InChI:
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
InChIKey:
VLEUZFDZJKSGMX-ONEGZZNKSA-N

Cite this record

CBID:58448 http://www.chembase.cn/molecule-58448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol
IUPAC Traditional name
pterostilbene
3',5'-dimethoxy-4-stilbenol
Synonyms
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]phenol
3',5'-Dimethoxy-4-stilbenol
3,5-Dimethoxy-4'-hydroxy-E-stilbene
Pterostilbene
3,5-Dimethoxy-4′-hydroxystilbene
4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol
Pterocarpus marsupium
Pterostilbene
4-(3,5-Dimethoxystyryl)phenol
CAS Number
537-42-8
MDL Number
MFCD00238710
PubChem SID
24724573
162063211
PubChem CID
5281727
CHEBI ID
8630
CHEMBL
83527
Chemspider ID
4445042
Wikipedia Title
Pterostilbene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.496138  H Acceptors
H Donor LogD (pH = 5.5) 3.6941354 
LogD (pH = 7.4) 3.6907325  Log P 3.694179 
Molar Refractivity 76.4201 cm3 Polarizability 29.155113 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
solid expand Show data source
Storage Condition
protect from light expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41-51/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
R expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H411 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C16H16O3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P1499 external link
Biochem/physiol Actions
Antioxidant, antiproliferative, apoptosis inducer, antihyperglycemic, antidiabetic.
Caution
Air-sensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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