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164280810 molecular structure
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(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(2-methoxyethyl)-4-methylhex-4-enamide

ChemBase ID: 224900
Molecular Formular: C21H29NO6
Molecular Mass: 391.45806
Monoisotopic Mass: 391.19948765
SMILES and InChIs

SMILES:
c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCOC)\C)OC)C)COC2=O
Canonical SMILES:
COCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
InChI:
InChI=1S/C21H29NO6/c1-13(7-9-17(23)22-10-11-25-3)6-8-15-19(26-4)14(2)16-12-28-21(24)18(16)20(15)27-5/h6H,7-12H2,1-5H3,(H,22,23)/b13-6+
InChIKey:
QXUGTBKNEGTHEW-AWNIVKPZSA-N

Cite this record

CBID:224900 http://www.chembase.cn/molecule-224900.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)-N-(2-methoxyethyl)-4-methylhex-4-enamide
IUPAC Traditional name
(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2-methoxyethyl)-4-methylhex-4-enamide
PubChem SID
164280810
PubChem CID
52905440

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 52905440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.686657  H Acceptors
H Donor LogD (pH = 5.5) 2.3932486 
LogD (pH = 7.4) 2.3932495  Log P 2.3932495 
Molar Refractivity 107.4781 cm3 Polarizability 40.922485 Å3
Polar Surface Area 83.09 Å2 Rotatable Bonds 10 
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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