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164280671 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-(2-phenylethyl)hex-4-enamide

ChemBase ID: 224761
Molecular Formular: C25H29NO5
Molecular Mass: 423.50146
Monoisotopic Mass: 423.20457303
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCc1ccccc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCCc2ccccc2)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C25H29NO5/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/h4-9,28H,10-15H2,1-3H3,(H,26,27)/b16-9+
InChIKey:
ZQMFMTWZEAZXMU-CXUHLZMHSA-N

Cite this record

CBID:224761 http://www.chembase.cn/molecule-224761.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-(2-phenylethyl)hex-4-enamide
IUPAC Traditional name
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylethyl)hex-4-enamide
PubChem SID
164280671
PubChem CID
52905289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758772  H Acceptors
H Donor LogD (pH = 5.5) 4.9574404 
LogD (pH = 7.4) 4.9555836  Log P 4.957465 
Molar Refractivity 121.3199 cm3 Polarizability 46.035397 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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