Home > Compound List > Compound details
164256741 molecular structure
click picture or here to close

(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate

ChemBase ID: 200831
Molecular Formular: C26H22O8
Molecular Mass: 462.44808
Monoisotopic Mass: 462.13146766
SMILES and InChIs

SMILES:
C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
Canonical SMILES:
COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O
InChI:
InChI=1S/C26H22O8/c1-29-17-7-5-6-15(10-17)26(28)33-18-8-9-19-21(13-18)34-24(25(19)27)12-16-11-22(31-3)23(32-4)14-20(16)30-2/h5-14H,1-4H3/b24-12-
InChIKey:
YVCQQPMXCCHLJO-MSXFZWOLSA-N

Cite this record

CBID:200831 http://www.chembase.cn/molecule-200831.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate
IUPAC Traditional name
(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 3-methoxybenzoate
PubChem SID
164256741
PubChem CID
1805716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 4.2330246  Log P 4.2330246 
Molar Refractivity 124.702 cm3 Polarizability 47.522312 Å3
Polar Surface Area 89.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.2330246 

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