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164266128 molecular structure
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2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid

ChemBase ID: 210218
Molecular Formular: C19H16O6
Molecular Mass: 340.32674
Monoisotopic Mass: 340.09468823
SMILES and InChIs

SMILES:
C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(C(=O)O)C)cc2
Canonical SMILES:
COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(C(=O)O)C
InChI:
InChI=1S/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/b17-9-
InChIKey:
YAMNWOFORSYRRO-MFOYZWKCSA-N

Cite this record

CBID:210218 http://www.chembase.cn/molecule-210218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoic acid
IUPAC Traditional name
2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoic acid
PubChem SID
164266128
PubChem CID
6216813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.955059  H Acceptors
H Donor LogD (pH = 5.5) 0.430324 
LogD (pH = 7.4) -0.54600996  Log P 2.9336793 
Molar Refractivity 90.5512 cm3 Polarizability 34.530643 Å3
Polar Surface Area 82.06 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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