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428872-08-6 molecular structure
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ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enoate

ChemBase ID: 65444
Molecular Formular: C18H19NO3
Molecular Mass: 297.34836
Monoisotopic Mass: 297.13649347
SMILES and InChIs

SMILES:
c1(cn(c(c1)/C=C/C(=O)OCC)C)C(=O)c1ccc(cc1)C
Canonical SMILES:
CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1)C
InChI:
InChI=1S/C18H19NO3/c1-4-22-17(20)10-9-16-11-15(12-19(16)3)18(21)14-7-5-13(2)6-8-14/h5-12H,4H2,1-3H3/b10-9+
InChIKey:
BEAQNRVFELEUHY-MDZDMXLPSA-N

Cite this record

CBID:65444 http://www.chembase.cn/molecule-65444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-[1-methyl-4-(4-methylbenzoyl)pyrrol-2-yl]prop-2-enoate
Synonyms
Ethyl (2E)-3-{1-methyl-4-[(4-methylphenyl)-carbonyl]-1H-pyrrol-2-yl}prop-2-enoate
ethyl (2E)-3-{1-methyl-4-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}prop-2-enoate
CAS Number
428872-08-6
MDL Number
MFCD21333202
PubChem SID
162031183
PubChem CID
11748500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11748500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.068457  LogD (pH = 7.4) 4.068457 
Log P 4.068457  Molar Refractivity 87.7273 cm3
Polarizability 33.01582 Å3 Polar Surface Area 48.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96 °C expand Show data source
94-96°C 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
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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