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164256597 molecular structure
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(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200687
Molecular Formular: C25H22O5
Molecular Mass: 402.43918
Monoisotopic Mass: 402.1467238
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1c(C)cccc1)cc2
Canonical SMILES:
COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccccc1C
InChI:
InChI=1S/C25H22O5/c1-16-6-4-5-7-18(16)15-29-19-9-10-20-22(14-19)30-24(25(20)26)13-17-8-11-21(27-2)23(12-17)28-3/h4-14H,15H2,1-3H3/b24-13-
InChIKey:
VHQRXXHTVQOIOZ-CFRMEGHHSA-N

Cite this record

CBID:200687 http://www.chembase.cn/molecule-200687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
PubChem SID
164256597
PubChem CID
1758612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.967155  LogD (pH = 7.4) 4.967155 
Log P 4.967155  Molar Refractivity 116.0897 cm3
Polarizability 44.176743 Å3 Polar Surface Area 53.99 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

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PATENTS

PATENTS

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