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136116-84-2 molecular structure
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triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate

ChemBase ID: 161146
Molecular Formular: C21H23NO7
Molecular Mass: 401.40982
Monoisotopic Mass: 401.14745208
SMILES and InChIs

SMILES:
c1(ccc([nH]1)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC)C(=O)c1ccccc1
Canonical SMILES:
CCOC(=O)C(c1ccc([nH]1)C(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3
InChIKey:
OCRWZUNHMLTTST-UHFFFAOYSA-N

Cite this record

CBID:161146 http://www.chembase.cn/molecule-161146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate
IUPAC Traditional name
triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate
Synonyms
(5-Benzoyl-1H-pyrrol-2-yl)-methanetricarboxylic Acid 1,1,1-Triethyl Ester
2-Benzoylpyrrole Methanetricarboxylic Acid 1,1,1-Triethyl Ester
CAS Number
136116-84-2
PubChem SID
162255281
PubChem CID
11069430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B122820 external link Add to cart
PubChem 11069430 external link
Data Source Data ID Price
TRC
B122820 external link Add to cart Please log in.
Data Source Data ID
PubChem 11069430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.675274  H Acceptors
H Donor LogD (pH = 5.5) 2.9807253 
LogD (pH = 7.4) 2.9807234  Log P 2.9807253 
Molar Refractivity 103.5179 cm3 Polarizability 40.45884 Å3
Polar Surface Area 111.76 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichlormethane expand Show data source
Methanol expand Show data source
Apperance
Yellowish Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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