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83249-56-3 molecular structure
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ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate

ChemBase ID: 796160
Molecular Formular: C20H21I2NO5
Molecular Mass: 609.19338
Monoisotopic Mass: 608.95091878
SMILES and InChIs

SMILES:
C(=O)(C(Cc1cc(c(c(c1)I)Oc1ccc(cc1)OC)I)NC(=O)C)OCC
Canonical SMILES:
CCOC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)OC)NC(=O)C
InChI:
InChI=1S/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11H2,1-3H3,(H,23,24)
InChIKey:
LCJKMEUFNHSFPB-UHFFFAOYSA-N

Cite this record

CBID:796160 http://www.chembase.cn/molecule-796160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate
IUPAC Traditional name
ethyl 3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]-2-acetamidopropanoate
Synonyms
Ethyl 2-acetaMido-3-(3,5-diiodo-4-(4-Methoxyphenoxy)phenyl)propanoate
CAS Number
83249-56-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1725 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1725 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.675492  H Acceptors
H Donor LogD (pH = 5.5) 4.599666 
LogD (pH = 7.4) 4.5994644  Log P 4.5996685 
Molar Refractivity 123.5068 cm3 Polarizability 48.525684 Å3
Polar Surface Area 73.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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