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3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione
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ChemBase ID:
182405
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Molecular Formular:
C25H26N2O6
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Molecular Mass:
450.48374
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Monoisotopic Mass:
450.17908656
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SMILES and InChIs
SMILES:
C1(=O)NC(=O)CC1c1ccc(cc1)OCCCCCOc1ccc(C2C(=O)NC(=O)C2)cc1
Canonical SMILES:
O=C1NC(=O)CC1c1ccc(cc1)OCCCCCOc1ccc(cc1)C1CC(=O)NC1=O
InChI:
InChI=1S/C25H26N2O6/c28-22-14-20(24(30)26-22)16-4-8-18(9-5-16)32-12-2-1-3-13-33-19-10-6-17(7-11-19)21-15-23(29)27-25(21)31/h4-11,20-21H,1-3,12-15H2,(H,26,28,30)(H,27,29,31)
InChIKey:
AWTCEAFSXKGJBX-UHFFFAOYSA-N
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Cite this record
CBID:182405 http://www.chembase.cn/molecule-182405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione
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IUPAC Traditional name
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3-[4-({5-[4-(2,5-dioxopyrrolidin-3-yl)phenoxy]pentyl}oxy)phenyl]pyrrolidine-2,5-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.509427
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.901619
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LogD (pH = 7.4)
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1.8983303
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Log P
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1.901661
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Molar Refractivity
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118.9702 cm3
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Polarizability
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46.355366 Å3
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Polar Surface Area
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110.8 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent