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164251485 molecular structure
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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

ChemBase ID: 195575
Molecular Formular: C23H17ClF3NO4
Molecular Mass: 463.8335896
Monoisotopic Mass: 463.07982037
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

Cite this record

CBID:195575 http://www.chembase.cn/molecule-195575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
IUPAC Traditional name
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
PubChem SID
164251485
PubChem CID
1798939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1798939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.587503  H Acceptors
H Donor LogD (pH = 5.5) 5.63594 
LogD (pH = 7.4) 5.635937  Log P 5.63594 
Molar Refractivity 113.9932 cm3 Polarizability 42.960186 Å3
Polar Surface Area 68.54 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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