Home > Compound List > Compound details
164256249 molecular structure
click picture or here to close

3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

ChemBase ID: 200339
Molecular Formular: C25H18O8
Molecular Mass: 446.40562
Monoisotopic Mass: 446.10016754
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)Oc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C25H18O8/c1-14-24(33-20-6-4-3-5-18(20)28-2)23(26)17-9-8-16(12-21(17)31-14)32-25(27)15-7-10-19-22(11-15)30-13-29-19/h3-12H,13H2,1-2H3
InChIKey:
AZHNRTMOICLYJA-UHFFFAOYSA-N

Cite this record

CBID:200339 http://www.chembase.cn/molecule-200339.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
IUPAC Traditional name
3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
PubChem SID
164256249
PubChem CID
1757625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.555579  LogD (pH = 7.4) 4.555579 
Log P 4.555579  Molar Refractivity 117.3675 cm3
Polarizability 44.895958 Å3 Polar Surface Area 89.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds 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