Home > Compound List > Compound details
556028-14-9 molecular structure
click picture or here to close

1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

ChemBase ID: 44211
Molecular Formular: C18H18O5
Molecular Mass: 314.33252
Monoisotopic Mass: 314.11542368
SMILES and InChIs

SMILES:
c1(c(c(/C=C/C(=O)c2ccc(cc2)O)ccc1OC)OC)OC
Canonical SMILES:
COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1OC)OC
InChI:
InChI=1S/C18H18O5/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3/b10-6+
InChIKey:
IADNGYLQKAGRJN-UXBLZVDNSA-N

Cite this record

CBID:44211 http://www.chembase.cn/molecule-44211.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
(2E)-1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
IUPAC Traditional name
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
(2E)-1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
Synonyms
1-(4-Hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
4'-Hydroxy-2,3,4-trimethoxychalcone
1-(4-Hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)-2-propen-1-one
CAS Number
556028-14-9
MDL Number
MFCD03788394
PubChem SID
162048974
PubChem CID
5791611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5791611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.87285  H Acceptors
H Donor LogD (pH = 5.5) 3.1119215 
LogD (pH = 7.4) 2.988688  Log P 3.1137462 
Molar Refractivity 88.2475 cm3 Polarizability 33.493107 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155 - 156 °C expand Show data source
155-156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle