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2-{2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
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ChemBase ID:
210300
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Molecular Formular:
C25H23ClN2O7
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Molecular Mass:
498.91232
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Monoisotopic Mass:
498.11937877
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)o1)CCC)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
Canonical SMILES:
CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C25H23ClN2O7/c1-2-3-13-7-24(31)35-21-10-22(18(26)9-17(13)21)34-12-23(30)28-20(25(32)33)6-14-11-27-19-5-4-15(29)8-16(14)19/h4-5,7-11,20,27,29H,2-3,6,12H2,1H3,(H,28,30)(H,32,33)
InChIKey:
WHWMBRCCLUDFRJ-UHFFFAOYSA-N
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Cite this record
CBID:210300 http://www.chembase.cn/molecule-210300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
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IUPAC Traditional name
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2-{2-[(6-chloro-2-oxo-4-propylchromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
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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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3.3654437
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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1.6906344
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LogD (pH = 7.4)
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0.39685303
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Log P
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3.8112524
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Molar Refractivity
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127.369 cm3
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Polarizability
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50.161964 Å3
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Polar Surface Area
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137.95 Å2
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Rotatable Bonds
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9
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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