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164280489 molecular structure
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(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide

ChemBase ID: 224579
Molecular Formular: C24H28N2O5
Molecular Mass: 424.48952
Monoisotopic Mass: 424.19982201
SMILES and InChIs

SMILES:
c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCc1cnccc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCc2cccnc2)\C)c(OC)c2c(c1C)COC2=O
InChI:
InChI=1S/C24H28N2O5/c1-15(8-10-20(27)26-13-17-6-5-11-25-12-17)7-9-18-22(29-3)16(2)19-14-31-24(28)21(19)23(18)30-4/h5-7,11-12H,8-10,13-14H2,1-4H3,(H,26,27)/b15-7+
InChIKey:
KSZXOCVCTKDSAB-VIZOYTHASA-N

Cite this record

CBID:224579 http://www.chembase.cn/molecule-224579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide
IUPAC Traditional name
(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(pyridin-3-ylmethyl)hex-4-enamide
PubChem SID
164280489
PubChem CID
52905112

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 52905112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.536054  H Acceptors
H Donor LogD (pH = 5.5) 2.874486 
LogD (pH = 7.4) 2.9460118  Log P 2.9470255 
Molar Refractivity 118.8903 cm3 Polarizability 45.215485 Å3
Polar Surface Area 86.75 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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