Home > Compound List > Compound details
164266037 molecular structure
click picture or here to close

(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 210127
Molecular Formular: C28H22O6
Molecular Mass: 454.47068
Monoisotopic Mass: 454.14163842
SMILES and InChIs

SMILES:
C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
Canonical SMILES:
COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
InChI:
InChI=1S/C28H22O6/c1-17-20(13-19-5-3-4-6-25(19)33-17)14-27-28(30)23-12-11-22(15-26(23)34-27)32-16-24(29)18-7-9-21(31-2)10-8-18/h3-15,17H,16H2,1-2H3/b27-14-
InChIKey:
SZAQASNWKJTRST-VYYCAZPPSA-N

Cite this record

CBID:210127 http://www.chembase.cn/molecule-210127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
PubChem SID
164266037
PubChem CID
16403134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.851473  H Acceptors
H Donor LogD (pH = 5.5) 4.3864408 
LogD (pH = 7.4) 4.3864408  Log P 4.3864408 
Molar Refractivity 128.8704 cm3 Polarizability 48.865944 Å3
Polar Surface Area 71.06 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