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53704-20-4 molecular structure
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(3E)-5-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]pent-3-en-2-one

ChemBase ID: 297304
Molecular Formular: C16H19NO
Molecular Mass: 241.32816
Monoisotopic Mass: 241.14666423
SMILES and InChIs

SMILES:
CC(=O)/C=C/C=C/1\C(c2ccccc2N1C)(C)C
Canonical SMILES:
CC(=O)/C=C/C=C\1/N(C)c2c(C1(C)C)cccc2
InChI:
InChI=1S/C16H19NO/c1-12(18)8-7-11-15-16(2,3)13-9-5-6-10-14(13)17(15)4/h5-11H,1-4H3/b8-7+,15-11+
InChIKey:
HBKYTZJPJFSCEF-XHBXSBNISA-N

Cite this record

CBID:297304 http://www.chembase.cn/molecule-297304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-5-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]pent-3-en-2-one
IUPAC Traditional name
(3E)-5-[(2E)-1,3,3-trimethylindol-2-ylidene]pent-3-en-2-one
Synonyms
(3E,5E)-5-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)pent-3-en-2-one
(3E,5E)-5-(1,3,3-Trimethyl-2-indolinylidene)-3-penten-2-one
CAS Number
53704-20-4
MDL Number
MFCD06409597
PubChem SID
180682835
PubChem CID
44669331

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44669331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.716337  H Acceptors
H Donor LogD (pH = 5.5) 3.3672225 
LogD (pH = 7.4) 3.3673358  Log P 3.3673372 
Molar Refractivity 78.6139 cm3 Polarizability 28.767954 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
127-131°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
26-37-60 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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INTERNET

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