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1076198-47-4 molecular structure
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[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate

ChemBase ID: 173222
Molecular Formular: C29H31NO4
Molecular Mass: 457.56074
Monoisotopic Mass: 457.22530848
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(C(=O)COC(=O)C)C
Canonical SMILES:
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C(=O)COC(=O)C)C)/c1ccccc1
InChI:
InChI=1S/C29H31NO4/c1-4-27(23-11-7-5-8-12-23)29(24-13-9-6-10-14-24)25-15-17-26(18-16-25)33-20-19-30(3)28(32)21-34-22(2)31/h5-18H,4,19-21H2,1-3H3/b29-27-
InChIKey:
YFZOMDVVUXMWFJ-OHYPFYFLSA-N

Cite this record

CBID:173222 http://www.chembase.cn/molecule-173222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate
IUPAC Traditional name
[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate
Synonyms
2-(Acetyloxy)-N-[2-[4-(1,2-diphenyl-1-buten-1-yl)phenoxy]ethyl]-N-methylacetamide
N-Methyl-N-(2-acetoxyacetyl) Tamoxifen
CAS Number
1076198-47-4
PubChem SID
164229132
PubChem CID
29983249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275300 external link Add to cart
PubChem 29983249 external link
Data Source Data ID Price
TRC
M275300 external link Add to cart Please log in.
Data Source Data ID
PubChem 29983249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.4921  H Acceptors
H Donor LogD (pH = 5.5) 5.2019935 
LogD (pH = 7.4) 5.2019935  Log P 5.2019935 
Molar Refractivity 143.5557 cm3 Polarizability 52.332806 Å3
Polar Surface Area 55.84 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M275300 external link
Tamoxifen (T006000) analogue.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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