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164280814 molecular structure
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(4E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

ChemBase ID: 224904
Molecular Formular: C24H26ClNO5
Molecular Mass: 443.91994
Monoisotopic Mass: 443.14995062
SMILES and InChIs

SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1c(Cl)cccc1)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)NCc2ccccc2Cl)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C24H26ClNO5/c1-14(9-11-20(27)26-12-16-6-4-5-7-19(16)25)8-10-17-22(28)21-18(13-31-24(21)29)15(2)23(17)30-3/h4-8,28H,9-13H2,1-3H3,(H,26,27)/b14-8+
InChIKey:
HZXJCKIDBXPNGC-RIYZIHGNSA-N

Cite this record

CBID:224904 http://www.chembase.cn/molecule-224904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4E)-N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
PubChem SID
164280814
PubChem CID
52905444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.758762  H Acceptors
H Donor LogD (pH = 5.5) 5.2728243 
LogD (pH = 7.4) 5.270967  Log P 5.2728486 
Molar Refractivity 121.3697 cm3 Polarizability 46.08183 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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