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164280643 molecular structure
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-yl)hex-4-enamide

ChemBase ID: 224733
Molecular Formular: C22H24N2O5
Molecular Mass: 396.43636
Monoisotopic Mass: 396.16852188
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ncccc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2ccccn2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C22H24N2O5/c1-13(8-10-18(25)24-17-6-4-5-11-23-17)7-9-15-20(26)19-16(12-29-22(19)27)14(2)21(15)28-3/h4-7,11,26H,8-10,12H2,1-3H3,(H,23,24,25)/b13-7+
InChIKey:
ZAUFKCLUMXDUQL-NTUHNPAUSA-N

Cite this record

CBID:224733 http://www.chembase.cn/molecule-224733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-yl)hex-4-enamide
IUPAC Traditional name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-2-yl)hex-4-enamide
PubChem SID
164280643
PubChem CID
52905256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.756794  H Acceptors
H Donor LogD (pH = 5.5) 4.3242083 
LogD (pH = 7.4) 4.336609  Log P 4.3386846 
Molar Refractivity 111.6673 cm3 Polarizability 41.465454 Å3
Polar Surface Area 97.75 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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