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164256258 molecular structure
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(2Z)-6-methoxy-2-[(4-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 200348
Molecular Formular: C17H14O3
Molecular Mass: 266.29126
Monoisotopic Mass: 266.09429431
SMILES and InChIs

SMILES:
C\1(=C\c2ccc(cc2)C)/C(=O)c2c(O1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C)/C2=O
InChI:
InChI=1S/C17H14O3/c1-11-3-5-12(6-4-11)9-16-17(18)14-8-7-13(19-2)10-15(14)20-16/h3-10H,1-2H3/b16-9-
InChIKey:
XRQSEZGWDUKPDJ-SXGWCWSVSA-N

Cite this record

CBID:200348 http://www.chembase.cn/molecule-200348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-6-methoxy-2-[(4-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
(2Z)-6-methoxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
PubChem SID
164256258
PubChem CID
908474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 908474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5580244  LogD (pH = 7.4) 3.5580244 
Log P 3.5580244  Molar Refractivity 78.5507 cm3
Polarizability 29.552242 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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