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164280726 molecular structure
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(4E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224816
Molecular Formular: C25H33NO5
Molecular Mass: 427.53322
Monoisotopic Mass: 427.23587316
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCC1=CCCCC1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCCC2=CCCCC2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C25H33NO5/c1-16(10-12-21(27)26-14-13-18-7-5-4-6-8-18)9-11-19-23(28)22-20(15-31-25(22)29)17(2)24(19)30-3/h7,9,28H,4-6,8,10-15H2,1-3H3,(H,26,27)/b16-9+
InChIKey:
XHJKFNVRLNOUPN-CXUHLZMHSA-N

Cite this record

CBID:224816 http://www.chembase.cn/molecule-224816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
IUPAC Traditional name
(4E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280726
PubChem CID
52905342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758772  H Acceptors
H Donor LogD (pH = 5.5) 5.0196238 
LogD (pH = 7.4) 5.017768  Log P 5.0196495 
Molar Refractivity 123.2253 cm3 Polarizability 46.52391 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

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