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N-[2-chloro-5-(trifluoromethyl)phenyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
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ChemBase ID:
195575
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Molecular Formular:
C23H17ClF3NO4
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Molecular Mass:
463.8335896
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Monoisotopic Mass:
463.07982037
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SMILES and InChIs
SMILES:
c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
Canonical SMILES:
O=C(Nc1cc(ccc1Cl)C(F)(F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
InChI:
InChI=1S/C23H17ClF3NO4/c1-11-10-31-19-9-20-16(8-15(11)19)12(2)14(22(30)32-20)4-6-21(29)28-18-7-13(23(25,26)27)3-5-17(18)24/h3,5,7-10H,4,6H2,1-2H3,(H,28,29)
InChIKey:
SINCSDPDHKGLDD-UHFFFAOYSA-N
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Cite this record
CBID:195575 http://www.chembase.cn/molecule-195575.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-chloro-5-(trifluoromethyl)phenyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
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IUPAC Traditional name
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N-[2-chloro-5-(trifluoromethyl)phenyl]-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
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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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12.587503
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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5.63594
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LogD (pH = 7.4)
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5.635937
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Log P
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5.63594
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Molar Refractivity
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113.9932 cm3
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Polarizability
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42.960186 Å3
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Polar Surface Area
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68.54 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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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