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120014-07-5 molecular structure
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(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 68536
Molecular Formular: C24H27NO3
Molecular Mass: 377.47608
Monoisotopic Mass: 377.19909373
SMILES and InChIs

SMILES:
C1(=O)/C(=C/C2CCN(CC2)Cc2ccccc2)/Cc2cc(c(cc12)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)C/C(=C\C1CCN(CC1)Cc1ccccc1)/C2=O
InChI:
InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
InChIKey:
LPMOTUSFDTTWJL-UDWIEESQSA-N

Cite this record

CBID:68536 http://www.chembase.cn/molecule-68536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
Synonyms
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-ylindenemethyl)piperidine
2-((1-Benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
CAS Number
120014-07-5
MDL Number
MFCD08693144
PubChem SID
162034267
PubChem CID
10762160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10762160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0594394  LogD (pH = 7.4) 2.775331 
Log P 4.0583205  Molar Refractivity 112.9906 cm3
Polarizability 43.26069 Å3 Polar Surface Area 38.77 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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