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164251410 molecular structure
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N-(2-ethylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

ChemBase ID: 195500
Molecular Formular: C25H21NO4
Molecular Mass: 399.43854
Monoisotopic Mass: 399.14705816
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(CC)cccc1)cc2)c1ccccc1
Canonical SMILES:
CCc1ccccc1NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
InChI:
InChI=1S/C25H21NO4/c1-2-17-8-6-7-11-22(17)26-24(27)16-29-19-12-13-20-21(18-9-4-3-5-10-18)15-25(28)30-23(20)14-19/h3-15H,2,16H2,1H3,(H,26,27)
InChIKey:
KKNASGZWUPNMEZ-UHFFFAOYSA-N

Cite this record

CBID:195500 http://www.chembase.cn/molecule-195500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-ethylphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
IUPAC Traditional name
N-(2-ethylphenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide
PubChem SID
164251410
PubChem CID
1749084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.60164  H Acceptors
H Donor LogD (pH = 5.5) 4.929162 
LogD (pH = 7.4) 4.9291596  Log P 4.929162 
Molar Refractivity 125.5686 cm3 Polarizability 44.038963 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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