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164266072 molecular structure
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(2Z)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 210162
Molecular Formular: C23H24O6
Molecular Mass: 396.43306
Monoisotopic Mass: 396.15728849
SMILES and InChIs

SMILES:
c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OCC(=C)C
Canonical SMILES:
COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OCC(=C)C)cc(c1OC)OC
InChI:
InChI=1S/C23H24O6/c1-13(2)12-28-17-8-7-16-21(24)18(29-22(16)14(17)3)9-15-10-19(25-4)23(27-6)20(11-15)26-5/h7-11H,1,12H2,2-6H3/b18-9-
InChIKey:
LUZAOVJLHFUMDA-NVMNQCDNSA-N

Cite this record

CBID:210162 http://www.chembase.cn/molecule-210162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-7-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem SID
164266072
PubChem CID
1790086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.059622  LogD (pH = 7.4) 4.059622 
Log P 4.059622  Molar Refractivity 111.385 cm3
Polarizability 42.396683 Å3 Polar Surface Area 63.22 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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