-
(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
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
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.758763
|
H Acceptors
|
5
|
H Donor
|
2
|
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
|
8
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent