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164280658 molecular structure
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(4E)-N-(3-chloro-4-methoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224748
Molecular Formular: C24H26ClNO6
Molecular Mass: 459.91934
Monoisotopic Mass: 459.14486524
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(cc1)OC)Cl)\C)OC)C)COC2=O
Canonical SMILES:
COc1ccc(cc1Cl)NC(=O)CC/C(=C/Cc1c(O)c2C(=O)OCc2c(c1OC)C)/C
InChI:
InChI=1S/C24H26ClNO6/c1-13(6-10-20(27)26-15-7-9-19(30-3)18(25)11-15)5-8-16-22(28)21-17(12-32-24(21)29)14(2)23(16)31-4/h5,7,9,11,28H,6,8,10,12H2,1-4H3,(H,26,27)/b13-5+
InChIKey:
ISZRLZAFPJAWIA-WLRTZDKTSA-N

Cite this record

CBID:224748 http://www.chembase.cn/molecule-224748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280658
PubChem CID
52905270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758763  H Acceptors
H Donor LogD (pH = 5.5) 5.408249 
LogD (pH = 7.4) 5.406391  Log P 5.4082727 
Molar Refractivity 124.7787 cm3 Polarizability 46.79414 Å3
Polar Surface Area 94.09 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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