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164256053 molecular structure
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(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200143
Molecular Formular: C24H18O5
Molecular Mass: 386.39672
Monoisotopic Mass: 386.11542368
SMILES and InChIs

SMILES:
C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
Canonical SMILES:
COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1
InChI:
InChI=1S/C24H18O5/c1-27-18-9-5-6-16(12-18)13-23-24(26)20-11-10-19(14-22(20)29-23)28-15-21(25)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b23-13-
InChIKey:
ROIRPTRDQLALBK-QRVIBDJDSA-N

Cite this record

CBID:200143 http://www.chembase.cn/molecule-200143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(2-oxo-2-phenylethoxy)-1-benzofuran-3-one
PubChem SID
164256053
PubChem CID
1805175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.67123  H Acceptors
H Donor LogD (pH = 5.5) 4.119154 
LogD (pH = 7.4) 4.119154  Log P 4.119154 
Molar Refractivity 109.8744 cm3 Polarizability 41.789536 Å3
Polar Surface Area 61.83 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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