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1076199-89-7 molecular structure
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methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate

ChemBase ID: 165148
Molecular Formular: C30H35N3O10
Molecular Mass: 597.613
Monoisotopic Mass: 597.23224434
SMILES and InChIs

SMILES:
c1(ccc(c(c1)OCCOc1c(cccc1N(CC(=O)OC)CC(=O)OC)/C=C/C#N)N(CC(=O)OC)CC(=O)OC)C
Canonical SMILES:
N#C/C=C/c1cccc(c1OCCOc1cc(C)ccc1N(CC(=O)OC)CC(=O)OC)N(CC(=O)OC)CC(=O)OC
InChI:
InChI=1S/C30H35N3O10/c1-21-11-12-23(32(17-26(34)38-2)18-27(35)39-3)25(16-21)42-14-15-43-30-22(9-7-13-31)8-6-10-24(30)33(19-28(36)40-4)20-29(37)41-5/h6-12,16H,14-15,17-20H2,1-5H3/b9-7+
InChIKey:
WNVQGHWLSLESOC-VQHVLOKHSA-N

Cite this record

CBID:165148 http://www.chembase.cn/molecule-165148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
IUPAC Traditional name
methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
Synonyms
N-[2-[2-[2-[Bis(2-methoxy-2-oxoethyl)amino]-6-(2-cyanoethenyl)phenoxy]ethoxy]-4-methylphenyl]-N-(2-methoxy-2-oxoethyl)glycine Methyl Ester
5-(2-Cyanopropenyl)-5'-methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate Methyl Ester
CAS Number
1076199-89-7
PubChem SID
162259281
PubChem CID
71315058

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C987650 external link Add to cart
PubChem 71315058 external link
Data Source Data ID Price
TRC
C987650 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0720987  LogD (pH = 7.4) 3.0720987 
Log P 3.0720987  Molar Refractivity 156.3678 cm3
Polarizability 59.49403 Å3 Polar Surface Area 153.93 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Yellow Crystalline 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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