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1076198-56-5 molecular structure
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methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanoate

ChemBase ID: 174186
Molecular Formular: C26H23NO5
Molecular Mass: 429.46452
Monoisotopic Mass: 429.15762284
SMILES and InChIs

SMILES:
C(=O)(C(Cc1cc(ccc1)OCc1ccccc1)(N1C(=O)c2c(C1=O)cccc2)C)OC
Canonical SMILES:
COC(=O)C(N1C(=O)c2c(C1=O)cccc2)(Cc1cccc(c1)OCc1ccccc1)C
InChI:
InChI=1S/C26H23NO5/c1-26(25(30)31-2,27-23(28)21-13-6-7-14-22(21)24(27)29)16-19-11-8-12-20(15-19)32-17-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3
InChIKey:
FFVSOGRKDYQJKA-UHFFFAOYSA-N

Cite this record

CBID:174186 http://www.chembase.cn/molecule-174186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanoate
IUPAC Traditional name
methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
Synonyms
Methyl 2-Methyl-2-phthalimidyl-3-(3’-benzoxyphenyl)propionate
1,3-Dihydro-α-methyl-1,3-dioxo-α-[[3-(phenylmethoxy)phenyl]methyl]-2H-isoindole-2-acetic Acid Methyl Ester
2-Methyl-2-phthalimidyl-3-(3'-benzoxyphenyl)propionic Acid Methyl Ester
CAS Number
1076198-56-5
PubChem SID
164230096
PubChem CID
57362572

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M325918 external link Add to cart
PubChem 57362572 external link
Data Source Data ID Price
TRC
M325918 external link Add to cart Please log in.
Data Source Data ID
PubChem 57362572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.765635  LogD (pH = 7.4) 4.765635 
Log P 4.765635  Molar Refractivity 119.9672 cm3
Polarizability 45.80207 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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