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164256533 molecular structure
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(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200623
Molecular Formular: C21H20O3
Molecular Mass: 320.3817
Monoisotopic Mass: 320.1412445
SMILES and InChIs

SMILES:
C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
Canonical SMILES:
CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
InChI:
InChI=1S/C21H20O3/c1-4-15-5-7-16(8-6-15)11-20-21(22)18-10-9-17(12-19(18)24-20)23-13-14(2)3/h5-12H,2,4,13H2,1,3H3/b20-11-
InChIKey:
BIFVXGZDAHPEGI-JAIQZWGSSA-N

Cite this record

CBID:200623 http://www.chembase.cn/molecule-200623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one
PubChem SID
164256533
PubChem CID
1758381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9772043  LogD (pH = 7.4) 4.9772043 
Log P 4.9772043  Molar Refractivity 96.5964 cm3
Polarizability 36.69005 Å3 Polar Surface Area 35.53 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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