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164256587 molecular structure
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(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

ChemBase ID: 200677
Molecular Formular: C26H22O8
Molecular Mass: 462.44808
Monoisotopic Mass: 462.13146766
SMILES and InChIs

SMILES:
C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccccc2OC)cc(c1OC)OC
InChI:
InChI=1S/C26H22O8/c1-29-19-8-6-5-7-18(19)26(28)33-16-9-10-17-20(14-16)34-21(24(17)27)11-15-12-22(30-2)25(32-4)23(13-15)31-3/h5-14H,1-4H3/b21-11-
InChIKey:
YMZPRGIPWIKCQV-NHDPSOOVSA-N

Cite this record

CBID:200677 http://www.chembase.cn/molecule-200677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate
IUPAC Traditional name
(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-methoxybenzoate
PubChem SID
164256587
PubChem CID
1758579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2330246  LogD (pH = 7.4) 4.2330246 
Log P 4.2330246  Molar Refractivity 124.702 cm3
Polarizability 47.525333 Å3 Polar Surface Area 89.52 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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