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164251567 molecular structure
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3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(trifluoromethoxy)phenyl]propanamide

ChemBase ID: 195657
Molecular Formular: C23H18F3NO5
Molecular Mass: 445.3879296
Monoisotopic Mass: 445.11370734
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ccc(OC(F)(F)F)cc1
Canonical SMILES:
O=C(Nc1ccc(cc1)OC(F)(F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
InChI:
InChI=1S/C23H18F3NO5/c1-12-11-30-19-10-20-18(9-17(12)19)13(2)16(22(29)31-20)7-8-21(28)27-14-3-5-15(6-4-14)32-23(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,27,28)
InChIKey:
FTWQUHQAAGAOJA-UHFFFAOYSA-N

Cite this record

CBID:195657 http://www.chembase.cn/molecule-195657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(trifluoromethoxy)phenyl]propanamide
IUPAC Traditional name
3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem SID
164251567
PubChem CID
1799086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.480697  H Acceptors
H Donor LogD (pH = 5.5) 5.5851583 
LogD (pH = 7.4) 5.5851583  Log P 5.5851583 
Molar Refractivity 106.285 cm3 Polarizability 41.755745 Å3
Polar Surface Area 77.77 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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INTERNET

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