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MFCD03093038 molecular structure
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2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

ChemBase ID: 92988
Molecular Formular: C16H23NO6
Molecular Mass: 325.35692
Monoisotopic Mass: 325.15253746
SMILES and InChIs

SMILES:
[nH]1c(c(CCC(=O)OCC)c(c1C)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)CCc1c([nH]c(c1C(=O)OCC)C)C(=O)OCC
InChI:
InChI=1S/C16H23NO6/c1-5-21-12(18)9-8-11-13(15(19)22-6-2)10(4)17-14(11)16(20)23-7-3/h17H,5-9H2,1-4H3
InChIKey:
XIWFOZJXBPBGKP-UHFFFAOYSA-N

Cite this record

CBID:92988 http://www.chembase.cn/molecule-92988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
IUPAC Traditional name
2,4-diethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
Synonyms
Diethyl 3-[2-(ethoxycarbonyl)ethyl]-5-methylpyrrole-2,4-dicarboxylate 98%
MDL Number
MFCD03093038
PubChem SID
162079686
PubChem CID
40430161

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 40430161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4932375  H Acceptors
H Donor LogD (pH = 5.5) 2.4778943 
LogD (pH = 7.4) 2.4488566  Log P 2.4782813 
Molar Refractivity 84.8181 cm3 Polarizability 32.397964 Å3
Polar Surface Area 94.69 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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