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164280781 molecular structure
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(4E)-N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224871
Molecular Formular: C23H24BrNO5
Molecular Mass: 474.34436
Monoisotopic Mass: 473.08378487
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(Br)cc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)Br)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C23H24BrNO5/c1-13(5-11-19(26)25-16-8-6-15(24)7-9-16)4-10-17-21(27)20-18(12-30-23(20)28)14(2)22(17)29-3/h4,6-9,27H,5,10-12H2,1-3H3,(H,25,26)/b13-4+
InChIKey:
DDDUIZHMHNZEKR-YIXHJXPBSA-N

Cite this record

CBID:224871 http://www.chembase.cn/molecule-224871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-(4-bromophenyl)-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-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280781
PubChem CID
52905403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758755  H Acceptors
H Donor LogD (pH = 5.5) 5.730628 
LogD (pH = 7.4) 5.7287703  Log P 5.730652 
Molar Refractivity 121.1335 cm3 Polarizability 45.13075 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

PATENTS

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