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164280589 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-(3-methylbutyl)hex-4-enamide

ChemBase ID: 224679
Molecular Formular: C22H31NO5
Molecular Mass: 389.48524
Monoisotopic Mass: 389.2202231
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCC(C)C)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCCC(C)C)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C22H31NO5/c1-13(2)10-11-23-18(24)9-7-14(3)6-8-16-20(25)19-17(12-28-22(19)26)15(4)21(16)27-5/h6,13,25H,7-12H2,1-5H3,(H,23,24)/b14-6+
InChIKey:
JAAMYNFUAQXXTD-MKMNVTDBSA-N

Cite this record

CBID:224679 http://www.chembase.cn/molecule-224679.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-(3-methylbutyl)hex-4-enamide
IUPAC Traditional name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3-methylbutyl)hex-4-enamide
PubChem SID
164280589
PubChem CID
52905195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758772  H Acceptors
H Donor LogD (pH = 5.5) 4.555223 
LogD (pH = 7.4) 4.553367  Log P 4.555249 
Molar Refractivity 110.3745 cm3 Polarizability 41.975285 Å3
Polar Surface Area 84.86 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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