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158602-32-5 molecular structure
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ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate

ChemBase ID: 65358
Molecular Formular: C20H21NO2
Molecular Mass: 307.38624
Monoisotopic Mass: 307.15722892
SMILES and InChIs

SMILES:
C1/C(=C\C(=O)OCC)/CN1C(c1ccccc1)c1ccccc1
Canonical SMILES:
CCOC(=O)/C=C/1\CN(C1)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H21NO2/c1-2-23-19(22)13-16-14-21(15-16)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,20H,2,14-15H2,1H3
InChIKey:
MMUAPMICLHEYFY-UHFFFAOYSA-N

Cite this record

CBID:65358 http://www.chembase.cn/molecule-65358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate
IUPAC Traditional name
ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate
Synonyms
Ethyl 2-(1-benzhydrylazetidin-3-ylidene) acetate
CAS Number
158602-32-5
MDL Number
MFCD11227131
PubChem SID
162031097
PubChem CID
53428664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070695 external link Add to cart Please log in.
Data Source Data ID
PubChem 53428664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4587638  LogD (pH = 7.4) 4.056735 
Log P 4.0734735  Molar Refractivity 92.6749 cm3
Polarizability 35.999176 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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