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164256671 molecular structure
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(2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200761
Molecular Formular: C27H24O6
Molecular Mass: 444.47586
Monoisotopic Mass: 444.15728849
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCc2ccc(cc2)C=C)cc(c1OC)OC
InChI:
InChI=1S/C27H24O6/c1-5-17-6-8-18(9-7-17)16-32-20-10-11-21-22(15-20)33-23(26(21)28)12-19-13-24(29-2)27(31-4)25(14-19)30-3/h5-15H,1,16H2,2-4H3/b23-12-
InChIKey:
FPWWIQHWTKLTRM-FMCGGJTJSA-N

Cite this record

CBID:200761 http://www.chembase.cn/molecule-200761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-6-[(4-ethenylphenyl)methoxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem SID
164256671
PubChem CID
1805474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0327644  LogD (pH = 7.4) 5.0327644 
Log P 5.0327644  Molar Refractivity 127.198 cm3
Polarizability 48.444748 Å3 Polar Surface Area 63.22 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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