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1,1,5-triethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate
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ChemBase ID:
168496
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Molecular Formular:
C25H31NO9
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Molecular Mass:
489.51494
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Monoisotopic Mass:
489.19988158
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SMILES and InChIs
SMILES:
c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)C(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)C(C(=O)C(N1C(=O)c2c(C1=O)cccc2)C)(C(=O)OCC)CCCCC(=O)OCC
InChI:
InChI=1S/C25H31NO9/c1-5-33-19(27)14-10-11-15-25(23(31)34-6-2,24(32)35-7-3)20(28)16(4)26-21(29)17-12-8-9-13-18(17)22(26)30/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3
InChIKey:
BWSXNIQAJBGNNV-UHFFFAOYSA-N
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Cite this record
CBID:168496 http://www.chembase.cn/molecule-168496.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,1,5-triethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate
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IUPAC Traditional name
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1,1,5-triethyl 1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate
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Synonyms
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6-Oxo-7-phthalimido-1,5,5-octanetricarboxylic Acid Triethyl Ester
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7-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-6-oxo-1,5,5-octanetricarboxylic Acid 1,5,5-Triethyl Ester
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Ethyl-6,6-dicarbethoxy-7-oxo-8-phthalimidopelargonate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.275515
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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3.4425328
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LogD (pH = 7.4)
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3.4425328
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Log P
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3.4425328
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Molar Refractivity
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124.1004 cm3
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Polarizability
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47.963406 Å3
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Polar Surface Area
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133.35 Å2
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Rotatable Bonds
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16
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Chloroform
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Show
data source
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Apperance
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White Crystalline Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent