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53704-23-7 molecular structure
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(2E)-2-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2,3-dihydro-1H-inden-1-one

ChemBase ID: 296782
Molecular Formular: C22H21NO
Molecular Mass: 315.40824
Monoisotopic Mass: 315.1623143
SMILES and InChIs

SMILES:
CC1(c2ccccc2N(/C/1=C/C=C/1\Cc2ccccc2C1=O)C)C
Canonical SMILES:
O=C1/C(=C/C=C\2/N(C)c3c(C2(C)C)cccc3)/Cc2c1cccc2
InChI:
InChI=1S/C22H21NO/c1-22(2)18-10-6-7-11-19(18)23(3)20(22)13-12-16-14-15-8-4-5-9-17(15)21(16)24/h4-13H,14H2,1-3H3/b16-12+,20-13+
InChIKey:
RMZNRQVMHQVFHH-GEEUODSKSA-N

Cite this record

CBID:296782 http://www.chembase.cn/molecule-296782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-{2-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
(2E)-2-{2-[(2E)-1,3,3-trimethylindol-2-ylidene]ethylidene}-3H-inden-1-one
Synonyms
(2E)-2-[(2E)-2-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]indan-1-one
trans-2-[trans-2-(1,3,3-Trimethyl-2-indolinylidene)ethylidene]-1-indanone
(2E)-2-[(2E)-2-(1,3,3-三甲基-1,3-二氢-2H-吲哚-2-亚乙基)乙缩醛]茚-1-酮
CAS Number
53704-23-7
MDL Number
MFCD06409584
PubChem SID
180682313
PubChem CID
44669320

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44669320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.792518  LogD (pH = 7.4) 4.792627 
Log P 4.7926283  Molar Refractivity 101.875 cm3
Polarizability 37.636883 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184-187°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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