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6768-23-6 molecular structure
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1,3-diethyl 2-[(4-methoxyphenyl)methylidene]propanedioate

ChemBase ID: 40074
Molecular Formular: C15H18O5
Molecular Mass: 278.30042
Monoisotopic Mass: 278.11542368
SMILES and InChIs

SMILES:
C(=Cc1ccc(cc1)OC)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC
InChI:
InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3
InChIKey:
KUBLMWHFTKNBHL-UHFFFAOYSA-N

Cite this record

CBID:40074 http://www.chembase.cn/molecule-40074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-[(4-methoxyphenyl)methylidene]propanedioate
IUPAC Traditional name
diethylmalonate,4-meo benzal
Synonyms
Diethyl 2-[(4-methoxyphenyl)methylene]malonate
Diethyl 2-(4-methoxybenzylidene)malonate
CAS Number
6768-23-6
MDL Number
MFCD00182557
PubChem SID
162044837
PubChem CID
81238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0377288  LogD (pH = 7.4) 3.0377288 
Log P 3.0377288  Molar Refractivity 74.6328 cm3
Polarizability 28.955866 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
156 - 158 °C @ 0.1mm Hg expand Show data source
156-158°C/0.1mm expand Show data source
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

INTERNET

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