Home > Compound List > Compound details
164266137 molecular structure
click picture or here to close

7-butoxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

ChemBase ID: 210227
Molecular Formular: C22H18O5
Molecular Mass: 362.37532
Monoisotopic Mass: 362.11542368
SMILES and InChIs

SMILES:
c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(cc2)OCCCC
Canonical SMILES:
CCCCOc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
InChI:
InChI=1S/C22H18O5/c1-2-3-10-25-15-8-9-16-17(13-21(23)26-20(16)12-15)18-11-14-6-4-5-7-19(14)27-22(18)24/h4-9,11-13H,2-3,10H2,1H3
InChIKey:
LKWXHYCVESDXLL-UHFFFAOYSA-N

Cite this record

CBID:210227 http://www.chembase.cn/molecule-210227.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-butoxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
IUPAC Traditional name
7-butoxy-4-(2-oxochromen-3-yl)chromen-2-one
PubChem SID
164266137
PubChem CID
1790622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.075029  LogD (pH = 7.4) 4.075029 
Log P 4.075029  Molar Refractivity 101.0689 cm3
Polarizability 38.701015 Å3 Polar Surface Area 61.83 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