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163217-77-4 molecular structure
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(2Z)-N-[2-(benzyloxy)phenyl]-4-methyl-3-oxo-2-(phenylmethylidene)pentanamide

ChemBase ID: 161850
Molecular Formular: C26H25NO3
Molecular Mass: 399.4816
Monoisotopic Mass: 399.18344367
SMILES and InChIs

SMILES:
c1(ccccc1NC(=O)/C(=C\c1ccccc1)/C(=O)C(C)C)OCc1ccccc1
Canonical SMILES:
CC(C(=O)/C(=C/c1ccccc1)/C(=O)Nc1ccccc1OCc1ccccc1)C
InChI:
InChI=1S/C26H25NO3/c1-19(2)25(28)22(17-20-11-5-3-6-12-20)26(29)27-23-15-9-10-16-24(23)30-18-21-13-7-4-8-14-21/h3-17,19H,18H2,1-2H3,(H,27,29)/b22-17-
InChIKey:
RRNXUUBLQLMXRU-XLNRJJMWSA-N

Cite this record

CBID:161850 http://www.chembase.cn/molecule-161850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-N-[2-(benzyloxy)phenyl]-4-methyl-3-oxo-2-(phenylmethylidene)pentanamide
IUPAC Traditional name
(2Z)-N-[2-(benzyloxy)phenyl]-4-methyl-3-oxo-2-(phenylmethylidene)pentanamide
Synonyms
4-Methyl-3-oxo-N-[2-(phenylmethoxy)phenyl]-2-(phenylmethylene)pentanamide
N-2-Benzyloxyphenyl α-Benzilidene Isobutyrylacetamide
CAS Number
163217-77-4
PubChem SID
162255985
PubChem CID
15229010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287630 external link Add to cart
PubChem 15229010 external link
Data Source Data ID Price
TRC
B287630 external link Add to cart Please log in.
Data Source Data ID
PubChem 15229010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.973766  H Acceptors
H Donor LogD (pH = 5.5) 6.2975807 
LogD (pH = 7.4) 6.2975698  Log P 6.2975807 
Molar Refractivity 121.2398 cm3 Polarizability 46.04748 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B287630 external link
A intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholes

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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