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164256633 molecular structure
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(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200723
Molecular Formular: C26H22O7
Molecular Mass: 446.44868
Monoisotopic Mass: 446.13655304
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
Canonical SMILES:
COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
InChI:
InChI=1S/C26H22O7/c1-29-18-7-5-17(6-8-18)21(27)15-32-19-9-10-20-23(14-19)33-25(26(20)28)13-16-4-11-22(30-2)24(12-16)31-3/h4-14H,15H2,1-3H3/b25-13-
InChIKey:
ZKSVBPCCXGBGDZ-MXAYSNPKSA-N

Cite this record

CBID:200723 http://www.chembase.cn/molecule-200723.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-(4-methoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
PubChem SID
164256633
PubChem CID
1758735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.85147  H Acceptors
H Donor LogD (pH = 5.5) 3.8038116 
LogD (pH = 7.4) 3.8038116  Log P 3.8038116 
Molar Refractivity 122.8008 cm3 Polarizability 46.837326 Å3
Polar Surface Area 80.29 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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