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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide
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ChemBase ID:
224665
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Molecular Formular:
C26H31NO8
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Molecular Mass:
485.52624
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Monoisotopic Mass:
485.20496696
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SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)\C)OC)C)COC2=O
Canonical SMILES:
COc1cc(NC(=O)CC/C(=C/Cc2c(OC)c(C)c3c(c2O)C(=O)OC3)/C)cc(c1OC)OC
InChI:
InChI=1S/C26H31NO8/c1-14(7-9-17-23(29)22-18(13-35-26(22)30)15(2)24(17)33-5)8-10-21(28)27-16-11-19(31-3)25(34-6)20(12-16)32-4/h7,11-12,29H,8-10,13H2,1-6H3,(H,27,28)/b14-7+
InChIKey:
SOQFTAWEOYERIN-VGOFMYFVSA-N
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Cite this record
CBID:224665 http://www.chembase.cn/molecule-224665.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide
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IUPAC Traditional name
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(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.75874
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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4.488862
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LogD (pH = 7.4)
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4.487004
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Log P
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4.4888854
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Molar Refractivity
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132.9003 cm3
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Polarizability
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49.94972 Å3
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Polar Surface Area
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112.55 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent